(Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile

C21H28FN5O — CID 139398441

IUPAC(Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile
SMILESCN/C=C(/c1ccc(C2=C(NC3CCOC3)CCN(C)C2)c(F)c1)C(N)C#N
InChIInChI=1S/C21H28FN5O/c1-25-11-17(20(24)10-23)14-3-4-16(19(22)9-14)18-12-27(2)7-5-21(18)26-15-6-8-28-13-15/h3-4,9,11,15,20,25-26H,5-8,12-13,24H2,1-2H3/b17-11-
InChIKeyBTKYIYHRPJDRBY-BOPFTXTBSA-N
MW385.49 g/mol
LogP1.66
Rot. Bonds6

About (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile

(Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile (PubChem CID 139398441) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile
PubChem CID139398441
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name(Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile
SMILESCN/C=C(/c1ccc(C2=C(NC3CCOC3)CCN(C)C2)c(F)c1)C(N)C#N
InChIInChI=1S/C21H28FN5O/c1-25-11-17(20(24)10-23)14-3-4-16(19(22)9-14)18-12-27(2)7-5-21(18)26-15-6-8-28-13-15/h3-4,9,11,15,20,25-26H,5-8,12-13,24H2,1-2H3/b17-11-
InChIKeyBTKYIYHRPJDRBY-BOPFTXTBSA-N
XLogP1.66
TPSA86.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile?
The IUPAC name of (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile (CID 139398441) is (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile.
What is the SMILES notation for (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile?
The canonical SMILES for (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile is CN/C=C(/c1ccc(C2=C(NC3CCOC3)CCN(C)C2)c(F)c1)C(N)C#N.
What is the InChIKey of (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile?
The InChIKey is BTKYIYHRPJDRBY-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-25-11-17(20(24)10-23)14-3-4-16(19(22)9-14)18-12-27(2)7-5-21(18)26-15-6-8-28-13-15/h3-4,9,11,15,20,25-26H,5-8,12-13,24H2,1-2H3/b17-11-.
What are the key properties of (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile?
(Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile has a molecular weight of 385.49 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[3-fluoro-4-[1-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-5-yl]phenyl]-4-(methylamino)but-3-enenitrile is sourced from PubChem (CID 139398441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).