2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate

C27H29N9O2 — CID 166036009

IUPAC2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)OCCC5CCNCC5)nc4)n3)n2)n1
InChIInChI=1S/C27H29N9O2/c1-18-3-2-4-21(32-18)25-29-14-9-23(35-25)34-24-10-15-30-27(36-24)33-20-5-6-22(31-17-20)26(37)38-16-11-19-7-12-28-13-8-19/h2-6,9-10,14-15,17,19,28H,7-8,11-13,16H2,1H3,(H2,29,30,33,34,35,36)
InChIKeyVAECYISHYOBHAS-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.07
Rot. Bonds9

About 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate

2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 166036009) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate
PubChem CID166036009
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)OCCC5CCNCC5)nc4)n3)n2)n1
InChIInChI=1S/C27H29N9O2/c1-18-3-2-4-21(32-18)25-29-14-9-23(35-25)34-24-10-15-30-27(36-24)33-20-5-6-22(31-17-20)26(37)38-16-11-19-7-12-28-13-8-19/h2-6,9-10,14-15,17,19,28H,7-8,11-13,16H2,1H3,(H2,29,30,33,34,35,36)
InChIKeyVAECYISHYOBHAS-UHFFFAOYSA-N
XLogP4.07
TPSA139.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
CID 166035893
2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 166035878
piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 166035833
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 157371523
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
[(3R)-piperidin-3-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate
CID 167558951
[(2R)-pyrrolidin-2-yl]methyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-2-carboxylate
CID 167532909
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine
CID 166035624
azetidin-3-yl 2-[5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-2-piperazin-1-ylphenyl]acetate
CID 166035551

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The IUPAC name of 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate (CID 166036009) is 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)OCCC5CCNCC5)nc4)n3)n2)n1.
What is the InChIKey of 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The InChIKey is VAECYISHYOBHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-18-3-2-4-21(32-18)25-29-14-9-23(35-25)34-24-10-15-30-27(36-24)33-20-5-6-22(31-17-20)26(37)38-16-11-19-7-12-28-13-8-19/h2-6,9-10,14-15,17,19,28H,7-8,11-13,16H2,1H3,(H2,29,30,33,34,35,36).
What are the key properties of 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate?
2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 166036009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).