1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine

C23H27N7O — CID 140526300

IUPAC1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
SMILES[H]/N=C(\N)N(N)[C@@H]1CCCC[C@@H]1c1nc(/C=C\c2cccnc2)nc2ccc(OC)cc12
InChIInChI=1S/C23H27N7O/c1-31-16-9-10-19-18(13-16)22(17-6-2-3-7-20(17)30(26)23(24)25)29-21(28-19)11-8-15-5-4-12-27-14-15/h4-5,8-14,17,20H,2-3,6-7,26H2,1H3,(H3,24,25)/b11-8-/t17-,20+/m0/s1
InChIKeySVELPGOIWAZCEK-XTIRWZRGSA-N
MW417.52 g/mol
LogP3.30
Rot. Bonds5

About 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine

1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine (PubChem CID 140526300) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine.

Molecular Properties

Compound Name1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
PubChem CID140526300
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
SMILES[H]/N=C(\N)N(N)[C@@H]1CCCC[C@@H]1c1nc(/C=C\c2cccnc2)nc2ccc(OC)cc12
InChIInChI=1S/C23H27N7O/c1-31-16-9-10-19-18(13-16)22(17-6-2-3-7-20(17)30(26)23(24)25)29-21(28-19)11-8-15-5-4-12-27-14-15/h4-5,8-14,17,20H,2-3,6-7,26H2,1H3,(H3,24,25)/b11-8-/t17-,20+/m0/s1
InChIKeySVELPGOIWAZCEK-XTIRWZRGSA-N
XLogP3.30
TPSA127.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
The IUPAC name of 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine (CID 140526300) is 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine.
What is the SMILES notation for 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
The canonical SMILES for 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine is [H]/N=C(\N)N(N)[C@@H]1CCCC[C@@H]1c1nc(/C=C\c2cccnc2)nc2ccc(OC)cc12.
What is the InChIKey of 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
The InChIKey is SVELPGOIWAZCEK-XTIRWZRGSA-N. The full InChI is InChI=1S/C23H27N7O/c1-31-16-9-10-19-18(13-16)22(17-6-2-3-7-20(17)30(26)23(24)25)29-21(28-19)11-8-15-5-4-12-27-14-15/h4-5,8-14,17,20H,2-3,6-7,26H2,1H3,(H3,24,25)/b11-8-/t17-,20+/m0/s1.
What are the key properties of 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine has a molecular weight of 417.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine is sourced from PubChem (CID 140526300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).