ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

C28H35ClFN9O3 — CID 166633041

IUPACethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(Nc2cc(N3CCN(CC)CC3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)cc1C
InChIInChI=1S/C28H35ClFN9O3/c1-4-36-10-12-37(13-11-36)25-16-23(32-24-14-18(3)39(35-24)28(41)42-5-2)33-27(34-25)31-20-8-9-38(17-20)26(40)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
InChIKeyVVCULOBODRSXII-FQEVSTJZSA-N
MW600.10 g/mol
LogP3.99
Rot. Bonds8

About ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 166633041) has the molecular formula C28H35ClFN9O3 and a molecular weight of 600.10 g/mol. Its IUPAC name is ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID166633041
Molecular FormulaC28H35ClFN9O3
Molecular Weight600.10 g/mol
Exact Mass599.25
IUPAC Nameethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(Nc2cc(N3CCN(CC)CC3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)cc1C
InChIInChI=1S/C28H35ClFN9O3/c1-4-36-10-12-37(13-11-36)25-16-23(32-24-14-18(3)39(35-24)28(41)42-5-2)33-27(34-25)31-20-8-9-38(17-20)26(40)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
InChIKeyVVCULOBODRSXII-FQEVSTJZSA-N
XLogP3.99
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.10
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (CID 166633041) is ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is CCOC(=O)n1nc(Nc2cc(N3CCN(CC)CC3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)cc1C.
What is the InChIKey of ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is VVCULOBODRSXII-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35ClFN9O3/c1-4-36-10-12-37(13-11-36)25-16-23(32-24-14-18(3)39(35-24)28(41)42-5-2)33-27(34-25)31-20-8-9-38(17-20)26(40)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 ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 600.10 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 166633041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).