1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one

C28H35ClFN9O2 — CID 165077989

IUPAC1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(Nc2cc(N3CCN(CC)CC3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)cc1C
InChIInChI=1S/C28H35ClFN9O2/c1-4-26(40)39-18(3)14-24(35-39)32-23-16-25(37-12-10-36(5-2)11-13-37)34-28(33-23)31-20-8-9-38(17-20)27(41)21-7-6-19(29)15-22(21)30/h6-7,14-16,20H,4-5,8-13,17H2,1-3H3,(H2,31,32,33,34,35)/t20-/m0/s1
InChIKeyUQGKVYZPUNUDAF-FQEVSTJZSA-N
MW584.10 g/mol
LogP4.04
Rot. Bonds8

About 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one

1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one (PubChem CID 165077989) has the molecular formula C28H35ClFN9O2 and a molecular weight of 584.10 g/mol. Its IUPAC name is 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one
PubChem CID165077989
Molecular FormulaC28H35ClFN9O2
Molecular Weight584.10 g/mol
Exact Mass583.26
IUPAC Name1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(Nc2cc(N3CCN(CC)CC3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)cc1C
InChIInChI=1S/C28H35ClFN9O2/c1-4-26(40)39-18(3)14-24(35-39)32-23-16-25(37-12-10-36(5-2)11-13-37)34-28(33-23)31-20-8-9-38(17-20)27(41)21-7-6-19(29)15-22(21)30/h6-7,14-16,20H,4-5,8-13,17H2,1-3H3,(H2,31,32,33,34,35)/t20-/m0/s1
InChIKeyUQGKVYZPUNUDAF-FQEVSTJZSA-N
XLogP4.04
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.10
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one (CID 165077989) is 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one is CCC(=O)n1nc(Nc2cc(N3CCN(CC)CC3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)cc1C.
What is the InChIKey of 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one?
The InChIKey is UQGKVYZPUNUDAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35ClFN9O2/c1-4-26(40)39-18(3)14-24(35-39)32-23-16-25(37-12-10-36(5-2)11-13-37)34-28(33-23)31-20-8-9-38(17-20)27(41)21-7-6-19(29)15-22(21)30/h6-7,14-16,20H,4-5,8-13,17H2,1-3H3,(H2,31,32,33,34,35)/t20-/m0/s1.
What are the key properties of 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one?
1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one has a molecular weight of 584.10 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one is sourced from PubChem (CID 165077989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).