(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine

C22H27F2N9O — CID 162729873

IUPAC(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\COc2cc(-n3cccn3)ncn2)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C22H27F2N9O/c1-15-17(32-9-3-7-22(23,24)13-32)6-5-16(30-15)21(25)18(31(2)26)12-34-20-11-19(27-14-28-20)33-10-4-8-29-33/h4-6,8,10-11,14H,3,7,9,12-13,25-26H2,1-2H3/b21-18-
InChIKeyXMHKPFMAEKPGOW-UZYVYHOESA-N
MW471.52 g/mol
LogP2.11
Rot. Bonds7

About (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine

(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine (PubChem CID 162729873) has the molecular formula C22H27F2N9O and a molecular weight of 471.52 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine
PubChem CID162729873
Molecular FormulaC22H27F2N9O
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\COc2cc(-n3cccn3)ncn2)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C22H27F2N9O/c1-15-17(32-9-3-7-22(23,24)13-32)6-5-16(30-15)21(25)18(31(2)26)12-34-20-11-19(27-14-28-20)33-10-4-8-29-33/h4-6,8,10-11,14H,3,7,9,12-13,25-26H2,1-2H3/b21-18-
InChIKeyXMHKPFMAEKPGOW-UZYVYHOESA-N
XLogP2.11
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine (CID 162729873) is (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine is Cc1nc(/C(N)=C(\COc2cc(-n3cccn3)ncn2)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine?
The InChIKey is XMHKPFMAEKPGOW-UZYVYHOESA-N. The full InChI is InChI=1S/C22H27F2N9O/c1-15-17(32-9-3-7-22(23,24)13-32)6-5-16(30-15)21(25)18(31(2)26)12-34-20-11-19(27-14-28-20)33-10-4-8-29-33/h4-6,8,10-11,14H,3,7,9,12-13,25-26H2,1-2H3/b21-18-.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine?
(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine has a molecular weight of 471.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]-3-(6-pyrazol-1-ylpyrimidin-4-yl)oxyprop-1-en-1-amine is sourced from PubChem (CID 162729873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).