1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea

C25H36N6O3 — CID 167106075

IUPAC1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea
SMILESCc1nc(/C(N)=C(\CN(C)C(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1
InChIInChI=1S/C25H36N6O3/c1-17-23(34-20-11-7-10-19(32)14-20)13-12-21(29-17)24(26)22(31(3)27)16-30(2)25(33)28-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20,32H,7,10-11,14-16,26-27H2,1-3H3,(H,28,33)/b24-22-
InChIKeyHRVROBSWQVHNSY-GYHWCHFESA-N
MW468.60 g/mol
LogP2.35
Rot. Bonds8

About 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea (PubChem CID 167106075) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea
PubChem CID167106075
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea
SMILESCc1nc(/C(N)=C(\CN(C)C(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1
InChIInChI=1S/C25H36N6O3/c1-17-23(34-20-11-7-10-19(32)14-20)13-12-21(29-17)24(26)22(31(3)27)16-30(2)25(33)28-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20,32H,7,10-11,14-16,26-27H2,1-3H3,(H,28,33)/b24-22-
InChIKeyHRVROBSWQVHNSY-GYHWCHFESA-N
XLogP2.35
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
CID 167106038
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062
(Z)-3-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298322
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 166804406
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
CID 166804259
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298658
(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298501

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea?
The IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea (CID 167106075) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea.
What is the SMILES notation for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea?
The canonical SMILES for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea is Cc1nc(/C(N)=C(\CN(C)C(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1.
What is the InChIKey of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea?
The InChIKey is HRVROBSWQVHNSY-GYHWCHFESA-N. The full InChI is InChI=1S/C25H36N6O3/c1-17-23(34-20-11-7-10-19(32)14-20)13-12-21(29-17)24(26)22(31(3)27)16-30(2)25(33)28-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20,32H,7,10-11,14-16,26-27H2,1-3H3,(H,28,33)/b24-22-.
What are the key properties of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea has a molecular weight of 468.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea is sourced from PubChem (CID 167106075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).