2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C61H75N17O4 — CID 171818687

IUPAC2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=C1CC(C)CC(CCn2cc(Nc3ncc(C(=O)NC)c(Nc4cccc(-c5ccccn5)c4OC)n3)cn2)C1.COc1c(Nc2nc(Nc3cnn(CCN(CC(C)C)CC(C)C)c3)ncc2C(N)=O)cccc1-c1ccccn1
InChIInChI=1S/C31H36N8O2.C30H39N9O2/c1-20-14-21(2)16-22(15-20)11-13-39-19-23(17-35-39)36-31-34-18-25(30(40)32-3)29(38-31)37-27-10-7-8-24(28(27)41-4)26-9-5-6-12-33-26;1-20(2)17-38(18-21(3)4)13-14-39-19-22(15-34-39)35-30-33-16-24(28(31)40)29(37-30)36-26-11-8-9-23(27(26)41-5)25-10-6-7-12-32-25/h5-10,12,17-19,21-22H,1,11,13-16H2,2-4H3,(H,32,40)(H2,34,36,37,38);6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H2,31,40)(H2,33,35,36,37)
InChIKeyUDNITYUNYGHSIK-UHFFFAOYSA-N
MW1110.39 g/mol
LogP10.92
Rot. Bonds24

About 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 171818687) has the molecular formula C61H75N17O4 and a molecular weight of 1110.39 g/mol. Its IUPAC name is 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID171818687
Molecular FormulaC61H75N17O4
Molecular Weight1110.39 g/mol
Exact Mass1109.62
IUPAC Name2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=C1CC(C)CC(CCn2cc(Nc3ncc(C(=O)NC)c(Nc4cccc(-c5ccccn5)c4OC)n3)cn2)C1.COc1c(Nc2nc(Nc3cnn(CCN(CC(C)C)CC(C)C)c3)ncc2C(N)=O)cccc1-c1ccccn1
InChIInChI=1S/C31H36N8O2.C30H39N9O2/c1-20-14-21(2)16-22(15-20)11-13-39-19-23(17-35-39)36-31-34-18-25(30(40)32-3)29(38-31)37-27-10-7-8-24(28(27)41-4)26-9-5-6-12-33-26;1-20(2)17-38(18-21(3)4)13-14-39-19-22(15-34-39)35-30-33-16-24(28(31)40)29(37-30)36-26-11-8-9-23(27(26)41-5)25-10-6-7-12-32-25/h5-10,12,17-19,21-22H,1,11,13-16H2,2-4H3,(H,32,40)(H2,34,36,37,38);6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H2,31,40)(H2,33,35,36,37)
InChIKeyUDNITYUNYGHSIK-UHFFFAOYSA-N
XLogP10.92
TPSA254.99 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001110.39
LogP ≤ 510.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methoxy-3-pyridin-2-ylanilino)-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626518
4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 171818573
[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol
CID 174345548
4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 171818672
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate
CID 171818663
4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid
CID 171818579
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane
CID 171818662
2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
CID 177309962
4-[2-methoxy-3-(3-methoxyphenyl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
CID 171626678
4-(2-chloro-6-methylanilino)-2-[(1-propylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 165112360
2-[(1-methylpyrazol-4-yl)amino]-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carboxamide
CID 154628208

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 171818687) is 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=C1CC(C)CC(CCn2cc(Nc3ncc(C(=O)NC)c(Nc4cccc(-c5ccccn5)c4OC)n3)cn2)C1.COc1c(Nc2nc(Nc3cnn(CCN(CC(C)C)CC(C)C)c3)ncc2C(N)=O)cccc1-c1ccccn1.
What is the InChIKey of 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is UDNITYUNYGHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.C30H39N9O2/c1-20-14-21(2)16-22(15-20)11-13-39-19-23(17-35-39)36-31-34-18-25(30(40)32-3)29(38-31)37-27-10-7-8-24(28(27)41-4)26-9-5-6-12-33-26;1-20(2)17-38(18-21(3)4)13-14-39-19-22(15-34-39)35-30-33-16-24(28(31)40)29(37-30)36-26-11-8-9-23(27(26)41-5)25-10-6-7-12-32-25/h5-10,12,17-19,21-22H,1,11,13-16H2,2-4H3,(H,32,40)(H2,34,36,37,38);6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H2,31,40)(H2,33,35,36,37).
What are the key properties of 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 1110.39 g/mol, XLogP of 10.92, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[bis(2-methylpropyl)amino]ethyl]pyrazol-4-yl]amino]-4-(2-methoxy-3-pyridin-2-ylanilino)pyrimidine-5-carboxamide;4-(2-methoxy-3-pyridin-2-ylanilino)-N-methyl-2-[[1-[2-(3-methyl-5-methylidenecyclohexyl)ethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171818687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).