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5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine

C29H33ClFN5 — CID 170114953

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine
SMILESNCCCCCc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(/C=C/C=C\c3ccccc3)c(F)c2n1
InChIInChI=1S/C29H33ClFN5/c30-25-17-24-28(27(31)23(25)12-7-6-11-20-9-3-1-4-10-20)34-26(13-5-2-8-16-32)35-29(24)36-18-21-14-15-22(19-36)33-21/h1,3-4,6-7,9-12,17,21-22,33H,2,5,8,13-16,18-19,32H2/b11-6-,12-7+
InChIKeyCECZWKFUKZMSAL-TWTKIJFOSA-N
MW506.07 g/mol
LogP5.76
Rot. Bonds9

About 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine

5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine (PubChem CID 170114953) has the molecular formula C29H33ClFN5 and a molecular weight of 506.07 g/mol. Its IUPAC name is 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine
PubChem CID170114953
Molecular FormulaC29H33ClFN5
Molecular Weight506.07 g/mol
Exact Mass505.24
IUPAC Name5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine
SMILESNCCCCCc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(/C=C/C=C\c3ccccc3)c(F)c2n1
InChIInChI=1S/C29H33ClFN5/c30-25-17-24-28(27(31)23(25)12-7-6-11-20-9-3-1-4-10-20)34-26(13-5-2-8-16-32)35-29(24)36-18-21-14-15-22(19-36)33-21/h1,3-4,6-7,9-12,17,21-22,33H,2,5,8,13-16,18-19,32H2/b11-6-,12-7+
InChIKeyCECZWKFUKZMSAL-TWTKIJFOSA-N
XLogP5.76
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine?
The IUPAC name of 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine (CID 170114953) is 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine.
What is the SMILES notation for 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine?
The canonical SMILES for 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine is NCCCCCc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(/C=C/C=C\c3ccccc3)c(F)c2n1.
What is the InChIKey of 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine?
The InChIKey is CECZWKFUKZMSAL-TWTKIJFOSA-N. The full InChI is InChI=1S/C29H33ClFN5/c30-25-17-24-28(27(31)23(25)12-7-6-11-20-9-3-1-4-10-20)34-26(13-5-2-8-16-32)35-29(24)36-18-21-14-15-22(19-36)33-21/h1,3-4,6-7,9-12,17,21-22,33H,2,5,8,13-16,18-19,32H2/b11-6-,12-7+.
What are the key properties of 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine?
5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine has a molecular weight of 506.07 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[(1E,3Z)-4-phenylbuta-1,3-dienyl]quinazolin-2-yl]pentan-1-amine is sourced from PubChem (CID 170114953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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