[5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium

C28H29F3N7O+ — CID 153340984

IUPAC[5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium
SMILESC=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC32CC2)nc1[NH2+]c1ccc2c(n1)C(C(F)(F)F)CC2
InChIInChI=1S/C28H28F3N7O/c1-2-11-33-25(39)19-14-34-26(35-18-5-7-20-17(12-18)13-32-15-27(20)9-10-27)38-24(19)37-22-8-4-16-3-6-21(23(16)36-22)28(29,30)31/h2,4-5,7-8,12,14,21,32H,1,3,6,9-11,13,15H2,(H,33,39)(H2,34,35,36,37,38)/p+1
InChIKeyWJNGNEKIKNDOHC-UHFFFAOYSA-O
MW536.58 g/mol
LogP3.78
Rot. Bonds7

About [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium

[5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium (PubChem CID 153340984) has the molecular formula C28H29F3N7O+ and a molecular weight of 536.58 g/mol. Its IUPAC name is [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium.

Molecular Properties

Compound Name[5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium
PubChem CID153340984
Molecular FormulaC28H29F3N7O+
Molecular Weight536.58 g/mol
Exact Mass536.24
IUPAC Name[5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium
SMILESC=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC32CC2)nc1[NH2+]c1ccc2c(n1)C(C(F)(F)F)CC2
InChIInChI=1S/C28H28F3N7O/c1-2-11-33-25(39)19-14-34-26(35-18-5-7-20-17(12-18)13-32-15-27(20)9-10-27)38-24(19)37-22-8-4-16-3-6-21(23(16)36-22)28(29,30)31/h2,4-5,7-8,12,14,21,32H,1,3,6,9-11,13,15H2,(H,33,39)(H2,34,35,36,37,38)/p+1
InChIKeyWJNGNEKIKNDOHC-UHFFFAOYSA-O
XLogP3.78
TPSA108.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium?
The IUPAC name of [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium (CID 153340984) is [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium.
What is the SMILES notation for [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium?
The canonical SMILES for [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC32CC2)nc1[NH2+]c1ccc2c(n1)C(C(F)(F)F)CC2.
What is the InChIKey of [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium?
The InChIKey is WJNGNEKIKNDOHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28F3N7O/c1-2-11-33-25(39)19-14-34-26(35-18-5-7-20-17(12-18)13-32-15-27(20)9-10-27)38-24(19)37-22-8-4-16-3-6-21(23(16)36-22)28(29,30)31/h2,4-5,7-8,12,14,21,32H,1,3,6,9-11,13,15H2,(H,33,39)(H2,34,35,36,37,38)/p+1.
What are the key properties of [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium?
[5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium has a molecular weight of 536.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(prop-2-enylcarbamoyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidin-4-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]azanium is sourced from PubChem (CID 153340984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).