[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol

C27H30N8O — CID 166035778

IUPAC[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5CCC(CO)CC5)cc4)n3)n2)n1
InChIInChI=1S/C27H30N8O/c1-19-3-2-4-23(30-19)26-28-13-9-24(33-26)32-25-10-14-29-27(34-25)31-22-7-5-20(6-8-22)17-35-15-11-21(18-36)12-16-35/h2-10,13-14,21,36H,11-12,15-18H2,1H3,(H2,28,29,31,32,33,34)
InChIKeyBWGZZFMGJRXLPV-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.33
Rot. Bonds8

About [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol

[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 166035778) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
PubChem CID166035778
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5CCC(CO)CC5)cc4)n3)n2)n1
InChIInChI=1S/C27H30N8O/c1-19-3-2-4-23(30-19)26-28-13-9-24(33-26)32-25-10-14-29-27(34-25)31-22-7-5-20(6-8-22)17-35-15-11-21(18-36)12-16-35/h2-10,13-14,21,36H,11-12,15-18H2,1H3,(H2,28,29,31,32,33,34)
InChIKeyBWGZZFMGJRXLPV-UHFFFAOYSA-N
XLogP4.33
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol with MolForge

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Related Compounds

[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]methanol
CID 167559480
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 166035542
2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035890
methyl 1-methyl-4-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-2-carboxylate
CID 166783725
2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035763
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
2-N-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035937
2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate
CID 166783722
2-N-[4-(1-benzyltriazol-4-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166036108
(3S)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 167562070

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol (CID 166035778) is [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5CCC(CO)CC5)cc4)n3)n2)n1.
What is the InChIKey of [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is BWGZZFMGJRXLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-19-3-2-4-23(30-19)26-28-13-9-24(33-26)32-25-10-14-29-27(34-25)31-22-7-5-20(6-8-22)17-35-15-11-21(18-36)12-16-35/h2-10,13-14,21,36H,11-12,15-18H2,1H3,(H2,28,29,31,32,33,34).
What are the key properties of [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol?
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 482.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 166035778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).