(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide

About (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide

(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide (PubChem CID 175112365) has the molecular formula C23H27ClFN7O3 and a molecular weight of 503.97 g/mol. Its IUPAC name is (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
PubChem CID	175112365
Molecular Formula	C23H27ClFN7O3
Molecular Weight	503.97 g/mol
Exact Mass	503.18
IUPAC Name	(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
SMILES	COc1nc(NC2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCC(F)C4)cn3)C2)ncc1Cl
InChI	InChI=1S/C23H27ClFN7O3/c1-35-21-18(24)12-27-23(30-21)29-17-7-10-32(14-17)22(34)19-5-4-16(11-26-19)28-20(33)3-2-8-31-9-6-15(25)13-31/h2-5,11-12,15,17H,6-10,13-14H2,1H3,(H,28,33)(H,27,29,30)/b3-2+
InChIKey	REPHJBKSOJHVNS-NSCUHMNNSA-N
XLogP	2.40
TPSA	112.58 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	2.40
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 (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide?

The IUPAC name of (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide (CID 175112365) is (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide.

What is the SMILES notation for (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide?

The canonical SMILES for (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide is COc1nc(NC2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCC(F)C4)cn3)C2)ncc1Cl.

What is the InChIKey of (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide?

The InChIKey is REPHJBKSOJHVNS-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H27ClFN7O3/c1-35-21-18(24)12-27-23(30-21)29-17-7-10-32(14-17)22(34)19-5-4-16(11-26-19)28-20(33)3-2-8-31-9-6-15(25)13-31/h2-5,11-12,15,17H,6-10,13-14H2,1H3,(H,28,33)(H,27,29,30)/b3-2+.

What are the key properties of (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide?

(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide has a molecular weight of 503.97 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 175112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).