2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine

C38H41N11O — CID 166471082

IUPAC2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine
SMILESCC(C)Cc1ccc(Nc2ncc(Nc3ccnc(NCc4cnccc4Nc4cnc(Nc5ccc(OC(C)C)cc5)nc4)c3)cn2)cc1
InChIInChI=1S/C38H41N11O/c1-25(2)17-27-5-7-29(8-6-27)48-37-42-21-32(22-43-37)46-31-13-16-40-36(18-31)41-20-28-19-39-15-14-35(28)47-33-23-44-38(45-24-33)49-30-9-11-34(12-10-30)50-26(3)4/h5-16,18-19,21-26H,17,20H2,1-4H3,(H,39,47)(H2,40,41,46)(H,42,43,48)(H,44,45,49)
InChIKeyCQZFUCWVLWHNKI-UHFFFAOYSA-N
MW667.82 g/mol
LogP8.63
Rot. Bonds15

About 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine

2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine (PubChem CID 166471082) has the molecular formula C38H41N11O and a molecular weight of 667.82 g/mol. Its IUPAC name is 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine
PubChem CID166471082
Molecular FormulaC38H41N11O
Molecular Weight667.82 g/mol
Exact Mass667.35
IUPAC Name2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine
SMILESCC(C)Cc1ccc(Nc2ncc(Nc3ccnc(NCc4cnccc4Nc4cnc(Nc5ccc(OC(C)C)cc5)nc4)c3)cn2)cc1
InChIInChI=1S/C38H41N11O/c1-25(2)17-27-5-7-29(8-6-27)48-37-42-21-32(22-43-37)46-31-13-16-40-36(18-31)41-20-28-19-39-15-14-35(28)47-33-23-44-38(45-24-33)49-30-9-11-34(12-10-30)50-26(3)4/h5-16,18-19,21-26H,17,20H2,1-4H3,(H,39,47)(H2,40,41,46)(H,42,43,48)(H,44,45,49)
InChIKeyCQZFUCWVLWHNKI-UHFFFAOYSA-N
XLogP8.63
TPSA146.72 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.82
LogP ≤ 58.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-N-(3-methoxy-4-pyridinyl)-2-N-[4-(2-methylpropyl)phenyl]pyrimidine-2,5-diamine
CID 166471120
5-N-(3-chloro-4-pyridinyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,5-diamine
CID 166471142
4-(4-propan-2-yloxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109213043
2-methyl-4-N-(4-propan-2-yloxyphenyl)-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873618
2-N,4-N-bis(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905183
2-N-(4-propylphenyl)-5-N-pyridin-4-ylpyrimidine-2,5-diamine
CID 166471236
4-propan-2-yloxy-N-(2-pyridin-4-ylethyl)aniline
CID 60863119
5-bromo-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pyridin-2-amine
CID 115147130
2-[6-(4-propan-2-yloxyanilino)naphthalen-2-yl]acetaldehyde
CID 87563578
6-N-(furan-2-ylmethyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112858660
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133469822
5-fluoro-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 83736723

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine?
The IUPAC name of 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine (CID 166471082) is 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine?
The canonical SMILES for 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine is CC(C)Cc1ccc(Nc2ncc(Nc3ccnc(NCc4cnccc4Nc4cnc(Nc5ccc(OC(C)C)cc5)nc4)c3)cn2)cc1.
What is the InChIKey of 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine?
The InChIKey is CQZFUCWVLWHNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N11O/c1-25(2)17-27-5-7-29(8-6-27)48-37-42-21-32(22-43-37)46-31-13-16-40-36(18-31)41-20-28-19-39-15-14-35(28)47-33-23-44-38(45-24-33)49-30-9-11-34(12-10-30)50-26(3)4/h5-16,18-19,21-26H,17,20H2,1-4H3,(H,39,47)(H2,40,41,46)(H,42,43,48)(H,44,45,49).
What are the key properties of 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine?
2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine has a molecular weight of 667.82 g/mol, XLogP of 8.63, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2-methylpropyl)phenyl]-5-N-[2-[[4-[[2-(4-propan-2-yloxyanilino)pyrimidin-5-yl]amino]-3-pyridinyl]methylamino]-4-pyridinyl]pyrimidine-2,5-diamine is sourced from PubChem (CID 166471082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).