N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide

C37H33ClF2N10O — CID 87220097

IUPACN-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
SMILESCNc1ncc(F)c(-c2cccnc2Nc2cc(C(=O)N(c3cccc(C(C)C)c3)C(N)c3ncc(F)c(-c4cccnc4Cl)n3)ccc2C)n1
InChIInChI=1S/C37H33ClF2N10O/c1-20(2)22-8-5-9-24(16-22)50(33(41)35-45-18-27(39)30(48-35)25-10-6-14-43-32(25)38)36(51)23-13-12-21(3)29(17-23)47-34-26(11-7-15-44-34)31-28(40)19-46-37(42-4)49-31/h5-20,33H,41H2,1-4H3,(H,44,47)(H,42,46,49)
InChIKeyHPCZOPXCNCEBBJ-UHFFFAOYSA-N
MW707.19 g/mol
LogP7.84
Rot. Bonds10

About N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide

N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide (PubChem CID 87220097) has the molecular formula C37H33ClF2N10O and a molecular weight of 707.19 g/mol. Its IUPAC name is N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
PubChem CID87220097
Molecular FormulaC37H33ClF2N10O
Molecular Weight707.19 g/mol
Exact Mass706.25
IUPAC NameN-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
SMILESCNc1ncc(F)c(-c2cccnc2Nc2cc(C(=O)N(c3cccc(C(C)C)c3)C(N)c3ncc(F)c(-c4cccnc4Cl)n3)ccc2C)n1
InChIInChI=1S/C37H33ClF2N10O/c1-20(2)22-8-5-9-24(16-22)50(33(41)35-45-18-27(39)30(48-35)25-10-6-14-43-32(25)38)36(51)23-13-12-21(3)29(17-23)47-34-26(11-7-15-44-34)31-28(40)19-46-37(42-4)49-31/h5-20,33H,41H2,1-4H3,(H,44,47)(H,42,46,49)
InChIKeyHPCZOPXCNCEBBJ-UHFFFAOYSA-N
XLogP7.84
TPSA147.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.19
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
The IUPAC name of N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide (CID 87220097) is N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide.
What is the SMILES notation for N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
The canonical SMILES for N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide is CNc1ncc(F)c(-c2cccnc2Nc2cc(C(=O)N(c3cccc(C(C)C)c3)C(N)c3ncc(F)c(-c4cccnc4Cl)n3)ccc2C)n1.
What is the InChIKey of N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
The InChIKey is HPCZOPXCNCEBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF2N10O/c1-20(2)22-8-5-9-24(16-22)50(33(41)35-45-18-27(39)30(48-35)25-10-6-14-43-32(25)38)36(51)23-13-12-21(3)29(17-23)47-34-26(11-7-15-44-34)31-28(40)19-46-37(42-4)49-31/h5-20,33H,41H2,1-4H3,(H,44,47)(H,42,46,49).
What are the key properties of N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide has a molecular weight of 707.19 g/mol, XLogP of 7.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-(2-chloro-3-pyridinyl)-5-fluoropyrimidin-2-yl]methyl]-3-[[3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methyl-N-(3-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 87220097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).