2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate

C26H28N10O2 — CID 166035878

IUPAC2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)OCCN5CCNCC5)cn4)n3)n2)n1
InChIInChI=1S/C26H28N10O2/c1-18-3-2-4-20(31-18)24-28-9-7-22(33-24)32-23-8-10-29-26(35-23)34-21-6-5-19(17-30-21)25(37)38-16-15-36-13-11-27-12-14-36/h2-10,17,27H,11-16H2,1H3,(H2,28,29,30,32,33,34,35)
InChIKeyPETPJBFJSCCPPH-UHFFFAOYSA-N
MW512.58 g/mol
LogP2.58
Rot. Bonds9

About 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate

2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate (PubChem CID 166035878) has the molecular formula C26H28N10O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
PubChem CID166035878
Molecular FormulaC26H28N10O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)OCCN5CCNCC5)cn4)n3)n2)n1
InChIInChI=1S/C26H28N10O2/c1-18-3-2-4-20(31-18)24-28-9-7-22(33-24)32-23-8-10-29-26(35-23)34-21-6-5-19(17-30-21)25(37)38-16-15-36-13-11-27-12-14-36/h2-10,17,27H,11-16H2,1H3,(H2,28,29,30,32,33,34,35)
InChIKeyPETPJBFJSCCPPH-UHFFFAOYSA-N
XLogP2.58
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate
CID 167575508
azetidin-3-yl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 166035766
2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 166036009
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
[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
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
azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate
CID 166035554
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
azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
CID 166035573
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
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 pyrrolidine-3-carboxylate
CID 166035893

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate (CID 166035878) is 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(C(=O)OCCN5CCNCC5)cn4)n3)n2)n1.
What is the InChIKey of 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is PETPJBFJSCCPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O2/c1-18-3-2-4-20(31-18)24-28-9-7-22(33-24)32-23-8-10-29-26(35-23)34-21-6-5-19(17-30-21)25(37)38-16-15-36-13-11-27-12-14-36/h2-10,17,27H,11-16H2,1H3,(H2,28,29,30,32,33,34,35).
What are the key properties of 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 512.58 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 166035878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).