N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate

C27H44F2N8O3 — CID 162729735

IUPACN-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate
SMILESCCc1nc(/C(N)=C(\CN(C)/N=C(/CC2CC2)N(C)C=O)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O
InChIInChI=1S/C24H38F2N8O.C3H6O2/c1-5-18-20(34-12-6-11-24(25,26)15-34)10-9-19(29-18)23(27)21(33(4)28)14-32(3)30-22(31(2)16-35)13-17-7-8-17;1-3(4)5-2/h9-10,16-17H,5-8,11-15,27-28H2,1-4H3;1-2H3/b23-21-,30-22-;
InChIKeySWBACWFZMJNDDV-DAYKZPJHSA-N
MW566.70 g/mol
LogP2.63
Rot. Bonds10

About N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate

N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate (PubChem CID 162729735) has the molecular formula C27H44F2N8O3 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate.

Molecular Properties

Compound NameN-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate
PubChem CID162729735
Molecular FormulaC27H44F2N8O3
Molecular Weight566.70 g/mol
Exact Mass566.35
IUPAC NameN-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate
SMILESCCc1nc(/C(N)=C(\CN(C)/N=C(/CC2CC2)N(C)C=O)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O
InChIInChI=1S/C24H38F2N8O.C3H6O2/c1-5-18-20(34-12-6-11-24(25,26)15-34)10-9-19(29-18)23(27)21(33(4)28)14-32(3)30-22(31(2)16-35)13-17-7-8-17;1-3(4)5-2/h9-10,16-17H,5-8,11-15,27-28H2,1-4H3;1-2H3/b23-21-,30-22-;
InChIKeySWBACWFZMJNDDV-DAYKZPJHSA-N
XLogP2.63
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate?
The IUPAC name of N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate (CID 162729735) is N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate.
What is the SMILES notation for N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate?
The canonical SMILES for N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate is CCc1nc(/C(N)=C(\CN(C)/N=C(/CC2CC2)N(C)C=O)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O.
What is the InChIKey of N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate?
The InChIKey is SWBACWFZMJNDDV-DAYKZPJHSA-N. The full InChI is InChI=1S/C24H38F2N8O.C3H6O2/c1-5-18-20(34-12-6-11-24(25,26)15-34)10-9-19(29-18)23(27)21(33(4)28)14-32(3)30-22(31(2)16-35)13-17-7-8-17;1-3(4)5-2/h9-10,16-17H,5-8,11-15,27-28H2,1-4H3;1-2H3/b23-21-,30-22-;.
What are the key properties of N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate?
N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate has a molecular weight of 566.70 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate is sourced from PubChem (CID 162729735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).