N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide

About N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide

N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide (PubChem CID 171617790) has the molecular formula C29H20Cl2FN7O2 and a molecular weight of 588.43 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide
PubChem CID	171617790
Molecular Formula	C29H20Cl2FN7O2
Molecular Weight	588.43 g/mol
Exact Mass	587.10
IUPAC Name	N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide
SMILES	C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(Cl)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)c(Cl)c1
InChI	InChI=1S/C29H20Cl2FN7O2/c1-4-23(40)38-17-6-7-18(19(30)10-17)27-24(25-26(39(27)3)16(11-33)12-35-28(25)34)15-5-8-22(21(32)9-15)41-29-36-13-20(31)14(2)37-29/h4-10,12-13H,1H2,2-3H3,(H2,34,35)(H,38,40)
InChIKey	IYEGDPKDJFDUNY-UHFFFAOYSA-N
XLogP	6.82
TPSA	131.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide (CID 171617790) is N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(Cl)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)c(Cl)c1.

What is the InChIKey of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide?

The InChIKey is IYEGDPKDJFDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2FN7O2/c1-4-23(40)38-17-6-7-18(19(30)10-17)27-24(25-26(39(27)3)16(11-33)12-35-28(25)34)15-5-8-22(21(32)9-15)41-29-36-13-20(31)14(2)37-29/h4-10,12-13H,1H2,2-3H3,(H2,34,35)(H,38,40).

What are the key properties of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide?

N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide has a molecular weight of 588.43 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide is sourced from PubChem (CID 171617790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).