(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide

C27H41F2N6O3P — CID 143628397

IUPAC(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide
SMILESCC(=O)/C(N)=C/N(N)c1cc(-c2cc(N3CCOCC3)cc(C(F)(F)P)c2)cnc1C.CC(C)(C)C.NC=O
InChIInChI=1S/C21H26F2N5O2P.C5H12.CH3NO/c1-13-20(28(25)12-19(24)14(2)29)9-16(11-26-13)15-7-17(21(22,23)31)10-18(8-15)27-3-5-30-6-4-27;1-5(2,3)4;2-1-3/h7-12H,3-6,24-25,31H2,1-2H3;1-4H3;1H,(H2,2,3)/b19-12-;;
InChIKeyHIAMPKXEPDYFTJ-STAIPAPMSA-N
MW566.63 g/mol
LogP4.04
Rot. Bonds6

About (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide

(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide (PubChem CID 143628397) has the molecular formula C27H41F2N6O3P and a molecular weight of 566.63 g/mol. Its IUPAC name is (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide.

Molecular Properties

Compound Name(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide
PubChem CID143628397
Molecular FormulaC27H41F2N6O3P
Molecular Weight566.63 g/mol
Exact Mass566.29
IUPAC Name(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide
SMILESCC(=O)/C(N)=C/N(N)c1cc(-c2cc(N3CCOCC3)cc(C(F)(F)P)c2)cnc1C.CC(C)(C)C.NC=O
InChIInChI=1S/C21H26F2N5O2P.C5H12.CH3NO/c1-13-20(28(25)12-19(24)14(2)29)9-16(11-26-13)15-7-17(21(22,23)31)10-18(8-15)27-3-5-30-6-4-27;1-5(2,3)4;2-1-3/h7-12H,3-6,24-25,31H2,1-2H3;1-4H3;1H,(H2,2,3)/b19-12-;;
InChIKeyHIAMPKXEPDYFTJ-STAIPAPMSA-N
XLogP4.04
TPSA140.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide?
The IUPAC name of (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide (CID 143628397) is (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide.
What is the SMILES notation for (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide?
The canonical SMILES for (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide is CC(=O)/C(N)=C/N(N)c1cc(-c2cc(N3CCOCC3)cc(C(F)(F)P)c2)cnc1C.CC(C)(C)C.NC=O.
What is the InChIKey of (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide?
The InChIKey is HIAMPKXEPDYFTJ-STAIPAPMSA-N. The full InChI is InChI=1S/C21H26F2N5O2P.C5H12.CH3NO/c1-13-20(28(25)12-19(24)14(2)29)9-16(11-26-13)15-7-17(21(22,23)31)10-18(8-15)27-3-5-30-6-4-27;1-5(2,3)4;2-1-3/h7-12H,3-6,24-25,31H2,1-2H3;1-4H3;1H,(H2,2,3)/b19-12-;;.
What are the key properties of (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide?
(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide has a molecular weight of 566.63 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide is sourced from PubChem (CID 143628397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).