N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide

C24H22ClN5O2 — CID 155511613

IUPACN-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C24H22ClN5O2/c1-2-22(31)27-19-9-5-16(6-10-19)23-28-20(25)15-21(29-23)26-18-11-7-17(8-12-18)24(32)30-13-3-4-14-30/h2,5-12,15H,1,3-4,13-14H2,(H,27,31)(H,26,28,29)
InChIKeyZIUZFBYCGSASTO-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.90
Rot. Bonds6

About N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide

N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 155511613) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID155511613
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC NameN-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C24H22ClN5O2/c1-2-22(31)27-19-9-5-16(6-10-19)23-28-20(25)15-21(29-23)26-18-11-7-17(8-12-18)24(32)30-13-3-4-14-30/h2,5-12,15H,1,3-4,13-14H2,(H,27,31)(H,26,28,29)
InChIKeyZIUZFBYCGSASTO-UHFFFAOYSA-N
XLogP4.90
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide (CID 155511613) is N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)N4CCCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is ZIUZFBYCGSASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-2-22(31)27-19-9-5-16(6-10-19)23-28-20(25)15-21(29-23)26-18-11-7-17(8-12-18)24(32)30-13-3-4-14-30/h2,5-12,15H,1,3-4,13-14H2,(H,27,31)(H,26,28,29).
What are the key properties of N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide?
N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 447.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-6-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155511613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).