3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide

C29H31F2N7O — CID 89240953

IUPAC3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
SMILESC=C/C(NC1(c2nc(-c3cc(C(=O)N(C)C)ccc3F)c(F)cc2N)CC1)=C(\C=C/C)c1cc(N)nc(C)n1
InChIInChI=1S/C29H31F2N7O/c1-6-8-18(24-15-25(33)35-16(3)34-24)23(7-2)37-29(11-12-29)27-22(32)14-21(31)26(36-27)19-13-17(9-10-20(19)30)28(39)38(4)5/h6-10,13-15,37H,2,11-12,32H2,1,3-5H3,(H2,33,34,35)/b8-6-,23-18-
InChIKeySQEOSARHCKWPFW-ONZORQMASA-N
MW531.61 g/mol
LogP4.74
Rot. Bonds8

About 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide

3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide (PubChem CID 89240953) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
PubChem CID89240953
Molecular FormulaC29H31F2N7O
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC Name3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
SMILESC=C/C(NC1(c2nc(-c3cc(C(=O)N(C)C)ccc3F)c(F)cc2N)CC1)=C(\C=C/C)c1cc(N)nc(C)n1
InChIInChI=1S/C29H31F2N7O/c1-6-8-18(24-15-25(33)35-16(3)34-24)23(7-2)37-29(11-12-29)27-22(32)14-21(31)26(36-27)19-13-17(9-10-20(19)30)28(39)38(4)5/h6-10,13-15,37H,2,11-12,32H2,1,3-5H3,(H2,33,34,35)/b8-6-,23-18-
InChIKeySQEOSARHCKWPFW-ONZORQMASA-N
XLogP4.74
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide 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 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide (CID 89240953) is 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide is C=C/C(NC1(c2nc(-c3cc(C(=O)N(C)C)ccc3F)c(F)cc2N)CC1)=C(\C=C/C)c1cc(N)nc(C)n1.
What is the InChIKey of 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?
The InChIKey is SQEOSARHCKWPFW-ONZORQMASA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-6-8-18(24-15-25(33)35-16(3)34-24)23(7-2)37-29(11-12-29)27-22(32)14-21(31)26(36-27)19-13-17(9-10-20(19)30)28(39)38(4)5/h6-10,13-15,37H,2,11-12,32H2,1,3-5H3,(H2,33,34,35)/b8-6-,23-18-.
What are the key properties of 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?
3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide has a molecular weight of 531.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[1-[[(3Z,5Z)-4-(6-amino-2-methylpyrimidin-4-yl)hepta-1,3,5-trien-3-yl]amino]cyclopropyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 89240953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).