2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C27H27F3N10O2 — CID 67954286

IUPAC2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCOCc1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C27H27F3N10O2/c1-42-15-18-10-21(37-25(36-18)27(28,29)30)24(41)39-8-6-38(7-9-39)19-11-26(12-19,3-4-31)40-14-17(13-35-40)22-20-2-5-32-23(20)34-16-33-22/h2,5,10,13-14,16,19H,3,6-9,11-12,15H2,1H3,(H,32,33,34)
InChIKeyALSBOFKNWHMIIQ-UHFFFAOYSA-N
MW580.58 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67954286) has the molecular formula C27H27F3N10O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67954286
Molecular FormulaC27H27F3N10O2
Molecular Weight580.58 g/mol
Exact Mass580.23
IUPAC Name2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCOCc1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C27H27F3N10O2/c1-42-15-18-10-21(37-25(36-18)27(28,29)30)24(41)39-8-6-38(7-9-39)19-11-26(12-19,3-4-31)40-14-17(13-35-40)22-20-2-5-32-23(20)34-16-33-22/h2,5,10,13-14,16,19H,3,6-9,11-12,15H2,1H3,(H,32,33,34)
InChIKeyALSBOFKNWHMIIQ-UHFFFAOYSA-N
XLogP3.01
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954286) is 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is COCc1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is ALSBOFKNWHMIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N10O2/c1-42-15-18-10-21(37-25(36-18)27(28,29)30)24(41)39-8-6-38(7-9-39)19-11-26(12-19,3-4-31)40-14-17(13-35-40)22-20-2-5-32-23(20)34-16-33-22/h2,5,10,13-14,16,19H,3,6-9,11-12,15H2,1H3,(H,32,33,34).
What are the key properties of 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 580.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67954286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).