N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide

C28H32N10O — CID 166035903

IUPACN-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
SMILESCCNC(=O)Cc1cc(Nc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)nc(-c2cccc(C)n2)n1
InChIInChI=1S/C28H32N10O/c1-3-30-26(39)18-21-17-25(36-27(33-21)23-6-4-5-19(2)32-23)35-24-11-12-31-28(37-24)34-20-7-9-22(10-8-20)38-15-13-29-14-16-38/h4-12,17,29H,3,13-16,18H2,1-2H3,(H,30,39)(H2,31,33,34,35,36,37)
InChIKeyHVNJAUOYUQVXFO-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.21
Rot. Bonds9

About N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide

N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide (PubChem CID 166035903) has the molecular formula C28H32N10O and a molecular weight of 524.63 g/mol. Its IUPAC name is N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
PubChem CID166035903
Molecular FormulaC28H32N10O
Molecular Weight524.63 g/mol
Exact Mass524.28
IUPAC NameN-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
SMILESCCNC(=O)Cc1cc(Nc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)nc(-c2cccc(C)n2)n1
InChIInChI=1S/C28H32N10O/c1-3-30-26(39)18-21-17-25(36-27(33-21)23-6-4-5-19(2)32-23)35-24-11-12-31-28(37-24)34-20-7-9-22(10-8-20)38-15-13-29-14-16-38/h4-12,17,29H,3,13-16,18H2,1-2H3,(H,30,39)(H2,31,33,34,35,36,37)
InChIKeyHVNJAUOYUQVXFO-UHFFFAOYSA-N
XLogP3.21
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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
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
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
2-N-[4-(3-methylpiperazin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035557
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-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
CID 166783733
methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
CID 166035589
[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
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 166035896
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine
CID 166035922
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide?
The IUPAC name of N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide (CID 166035903) is N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide is CCNC(=O)Cc1cc(Nc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)nc(-c2cccc(C)n2)n1.
What is the InChIKey of N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide?
The InChIKey is HVNJAUOYUQVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O/c1-3-30-26(39)18-21-17-25(36-27(33-21)23-6-4-5-19(2)32-23)35-24-11-12-31-28(37-24)34-20-7-9-22(10-8-20)38-15-13-29-14-16-38/h4-12,17,29H,3,13-16,18H2,1-2H3,(H,30,39)(H2,31,33,34,35,36,37).
What are the key properties of N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide?
N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide has a molecular weight of 524.63 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(6-methyl-2-pyridinyl)-6-[[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 166035903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).