4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine

C25H27ClN8O2 — CID 52945780

IUPAC4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1[nH]nc2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12
InChIInChI=1S/C25H27ClN8O2/c26-24-23-20(2-1-3-21(23)31-32-24)29-22-4-5-27-25(30-22)28-17-14-18(33-6-10-35-11-7-33)16-19(15-17)34-8-12-36-13-9-34/h1-5,14-16H,6-13H2,(H,31,32)(H2,27,28,29,30)
InChIKeyITPFTDUSDPSFON-UHFFFAOYSA-N
MW507.00 g/mol
LogP4.17
Rot. Bonds6

About 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 52945780) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID52945780
Molecular FormulaC25H27ClN8O2
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Name4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1[nH]nc2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12
InChIInChI=1S/C25H27ClN8O2/c26-24-23-20(2-1-3-21(23)31-32-24)29-22-4-5-27-25(30-22)28-17-14-18(33-6-10-35-11-7-33)16-19(15-17)34-8-12-36-13-9-34/h1-5,14-16H,6-13H2,(H,31,32)(H2,27,28,29,30)
InChIKeyITPFTDUSDPSFON-UHFFFAOYSA-N
XLogP4.17
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N2-(2,6-dimorpholinopyridin-4-yl)-N4-(1H-indazol-4-yl)-N4-methylpyrimidine-2,4-diamine
CID 42645046
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5r
CID 44520822
4-[5-chloro-2-(4-fluorophenyl)-7-morpholin-4-ylpyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10141356
N-[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-5-[morpholin-4-yliminomethyl]-pyrimidine-4,6-diamine
CID 24897277
N2-(2,6-dimorpholinopyrimidin-4-yl)-N4-(1H-indazol-4-yl)-N4-methylpyrimidine-2,4-diamine
CID 42645048
N2-(4,6-dimorpholinopyrimidin-2-yl)-N4-(1H-indazol-4-yl)-N4-methylpyrimidine-2,4-diamine
CID 42645268
4-[2-(3-chlorophenyl)-7-morpholin-4-ylpyrazolo[1,5-c]pyrimidin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 45484944
N-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-YL)-1H-indazol-4-amine
CID 49784893
N2-(3,5-dimorpholinophenyl)-N4-(1H-indazol-4-yl)-N4-methylpyrimidine-2,4-diamine
CID 49831162
N2-(3,5-dimorpholinophenyl)-N4-(1H-indazol-7-yl)pyrimidine-2,4-diamine
CID 52940902
N2-(3,5-dimorpholinophenyl)-N4-(1H-indol-4-yl)pyrimidine-2,4-diamine
CID 52946955

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 52945780) is 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine is Clc1[nH]nc2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12.
What is the InChIKey of 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ITPFTDUSDPSFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c26-24-23-20(2-1-3-21(23)31-32-24)29-22-4-5-27-25(30-22)28-17-14-18(33-6-10-35-11-7-33)16-19(15-17)34-8-12-36-13-9-34/h1-5,14-16H,6-13H2,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 507.00 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2H-indazol-4-yl)-2-N-(3,5-dimorpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52945780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).