2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine

C37H40Cl2N18O — CID 67127640

IUPAC2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCN1CCN(CCn2cc(N(c3ccc4[nH]ncc4c3)c3ncc(Cl)c(N)n3)cn2)CC1.OCCn1cc(Nc2ncc(Cl)c(Nc3ccc4[nH]ncc4c3)n2)cn1
InChIInChI=1S/C21H25ClN10.C16H15ClN8O/c1-29-4-6-30(7-5-29)8-9-31-14-17(12-26-31)32(21-24-13-18(22)20(23)27-21)16-2-3-19-15(10-16)11-25-28-19;17-13-8-18-16(22-12-7-20-25(9-12)3-4-26)23-15(13)21-11-1-2-14-10(5-11)6-19-24-14/h2-3,10-14H,4-9H2,1H3,(H,25,28)(H2,23,24,27);1-2,5-9,26H,3-4H2,(H,19,24)(H2,18,21,22,23)
InChIKeyPZHWNRSFJZECTJ-UHFFFAOYSA-N
MW823.76 g/mol
LogP5.18
Rot. Bonds12

About 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine

2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 67127640) has the molecular formula C37H40Cl2N18O and a molecular weight of 823.76 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID67127640
Molecular FormulaC37H40Cl2N18O
Molecular Weight823.76 g/mol
Exact Mass822.30
IUPAC Name2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCN1CCN(CCn2cc(N(c3ccc4[nH]ncc4c3)c3ncc(Cl)c(N)n3)cn2)CC1.OCCn1cc(Nc2ncc(Cl)c(Nc3ccc4[nH]ncc4c3)n2)cn1
InChIInChI=1S/C21H25ClN10.C16H15ClN8O/c1-29-4-6-30(7-5-29)8-9-31-14-17(12-26-31)32(21-24-13-18(22)20(23)27-21)16-2-3-19-15(10-16)11-25-28-19;17-13-8-18-16(22-12-7-20-25(9-12)3-4-26)23-15(13)21-11-1-2-14-10(5-11)6-19-24-14/h2-3,10-14H,4-9H2,1H3,(H,25,28)(H2,23,24,27);1-2,5-9,26H,3-4H2,(H,19,24)(H2,18,21,22,23)
InChIKeyPZHWNRSFJZECTJ-UHFFFAOYSA-N
XLogP5.18
TPSA224.59 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500823.76
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine (CID 67127640) is 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine is CN1CCN(CCn2cc(N(c3ccc4[nH]ncc4c3)c3ncc(Cl)c(N)n3)cn2)CC1.OCCn1cc(Nc2ncc(Cl)c(Nc3ccc4[nH]ncc4c3)n2)cn1.
What is the InChIKey of 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is PZHWNRSFJZECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN10.C16H15ClN8O/c1-29-4-6-30(7-5-29)8-9-31-14-17(12-26-31)32(21-24-13-18(22)20(23)27-21)16-2-3-19-15(10-16)11-25-28-19;17-13-8-18-16(22-12-7-20-25(9-12)3-4-26)23-15(13)21-11-1-2-14-10(5-11)6-19-24-14/h2-3,10-14H,4-9H2,1H3,(H,25,28)(H2,23,24,27);1-2,5-9,26H,3-4H2,(H,19,24)(H2,18,21,22,23).
What are the key properties of 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 823.76 g/mol, XLogP of 5.18, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67127640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).