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

C24H34N6O3 — CID 167106038

IUPAC1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
SMILESCc1nc(/C(N)=C(\CNC(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1
InChIInChI=1S/C24H34N6O3/c1-16-22(33-19-10-6-9-18(31)13-19)12-11-20(29-16)23(25)21(30(2)26)15-28-24(32)27-14-17-7-4-3-5-8-17/h3-5,7-8,11-12,18-19,31H,6,9-10,13-15,25-26H2,1-2H3,(H2,27,28,32)/b23-21-
InChIKeyBQGAXGYQKLNORN-LNVKXUELSA-N
MW454.58 g/mol
LogP2.00
Rot. Bonds8

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

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea (PubChem CID 167106038) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 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-benzylurea.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
PubChem CID167106038
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
SMILESCc1nc(/C(N)=C(\CNC(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1
InChIInChI=1S/C24H34N6O3/c1-16-22(33-19-10-6-9-18(31)13-19)12-11-20(29-16)23(25)21(30(2)26)15-28-24(32)27-14-17-7-4-3-5-8-17/h3-5,7-8,11-12,18-19,31H,6,9-10,13-15,25-26H2,1-2H3,(H2,27,28,32)/b23-21-
InChIKeyBQGAXGYQKLNORN-LNVKXUELSA-N
XLogP2.00
TPSA138.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.00
H-Bond Donors ≤ 55
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-benzyl-1-methylurea
CID 167106075
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(3-methylbutyl)urea
CID 166804370
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
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
(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
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804323
3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804132
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062
(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-benzylurea?
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-benzylurea (CID 167106038) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea.
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-benzylurea?
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-benzylurea is Cc1nc(/C(N)=C(\CNC(=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-benzylurea?
The InChIKey is BQGAXGYQKLNORN-LNVKXUELSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-16-22(33-19-10-6-9-18(31)13-19)12-11-20(29-16)23(25)21(30(2)26)15-28-24(32)27-14-17-7-4-3-5-8-17/h3-5,7-8,11-12,18-19,31H,6,9-10,13-15,25-26H2,1-2H3,(H2,27,28,32)/b23-21-.
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-benzylurea?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea has a molecular weight of 454.58 g/mol, XLogP of 2.00, 8 rotatable bonds, 5 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-benzylurea is sourced from PubChem (CID 167106038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).