[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C28H31N9O — CID 166035773

IUPAC[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cc4)n3)n2)n1
InChIInChI=1S/C28H31N9O/c1-19(2)36-15-17-37(18-16-36)27(38)21-7-9-22(10-8-21)32-28-30-14-12-25(35-28)33-24-11-13-29-26(34-24)23-6-4-5-20(3)31-23/h4-14,19H,15-18H2,1-3H3,(H2,29,30,32,33,34,35)
InChIKeyBLTAOLCODYOWJG-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.29
Rot. Bonds7

About [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166035773) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166035773
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cc4)n3)n2)n1
InChIInChI=1S/C28H31N9O/c1-19(2)36-15-17-37(18-16-36)27(38)21-7-9-22(10-8-21)32-28-30-14-12-25(35-28)33-24-11-13-29-26(34-24)23-6-4-5-20(3)31-23/h4-14,19H,15-18H2,1-3H3,(H2,29,30,32,33,34,35)
InChIKeyBLTAOLCODYOWJG-UHFFFAOYSA-N
XLogP4.29
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166035746
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
[3-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 167663998
1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone
CID 166036018
2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166783673
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-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
CID 157371523
[2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
CID 166036082
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 166035778
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035574
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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166035773) is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cc4)n3)n2)n1.
What is the InChIKey of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is BLTAOLCODYOWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-19(2)36-15-17-37(18-16-36)27(38)21-7-9-22(10-8-21)32-28-30-14-12-25(35-28)33-24-11-13-29-26(34-24)23-6-4-5-20(3)31-23/h4-14,19H,15-18H2,1-3H3,(H2,29,30,32,33,34,35).
What are the key properties of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 509.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166035773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).