2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine

C23H33N7O2 — CID 68581555

IUPAC2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCOC[C@@H]1CCCN1C(=O)c1nc(N[C@H]2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C23H33N7O2/c1-14-9-10-17-16(12-14)20(27-18-7-3-4-8-19(18)28-23(24)25)29-21(26-17)22(31)30-11-5-6-15(30)13-32-2/h9-10,12,15,18-19H,3-8,11,13H2,1-2H3,(H4,24,25,28)(H,26,27,29)/t15-,18-,19?/m0/s1
InChIKeyQMYJLCWOLXKMFE-SIYBWXAISA-N
MW439.56 g/mol
LogP2.19
Rot. Bonds6

About 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine

2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 68581555) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
PubChem CID68581555
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCOC[C@@H]1CCCN1C(=O)c1nc(N[C@H]2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C23H33N7O2/c1-14-9-10-17-16(12-14)20(27-18-7-3-4-8-19(18)28-23(24)25)29-21(26-17)22(31)30-11-5-6-15(30)13-32-2/h9-10,12,15,18-19H,3-8,11,13H2,1-2H3,(H4,24,25,28)(H,26,27,29)/t15-,18-,19?/m0/s1
InChIKeyQMYJLCWOLXKMFE-SIYBWXAISA-N
XLogP2.19
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
CID 87504914
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103
2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 87505572
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
CID 157060658

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The IUPAC name of 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine (CID 68581555) is 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine.
What is the SMILES notation for 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The canonical SMILES for 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine is COC[C@@H]1CCCN1C(=O)c1nc(N[C@H]2CCCCC2N=C(N)N)c2cc(C)ccc2n1.
What is the InChIKey of 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The InChIKey is QMYJLCWOLXKMFE-SIYBWXAISA-N. The full InChI is InChI=1S/C23H33N7O2/c1-14-9-10-17-16(12-14)20(27-18-7-3-4-8-19(18)28-23(24)25)29-21(26-17)22(31)30-11-5-6-15(30)13-32-2/h9-10,12,15,18-19H,3-8,11,13H2,1-2H3,(H4,24,25,28)(H,26,27,29)/t15-,18-,19?/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine has a molecular weight of 439.56 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 68581555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).