N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C27H21ClN6O2 — CID 162667731

IUPACN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIInChI=1S/C27H21ClN6O2/c1-2-24(35)33-18-8-5-6-17(12-18)21-14-30-26-25(21)27(32-16-31-26)34-19-9-10-23(22(28)13-19)36-15-20-7-3-4-11-29-20/h2-14,16H,1,15H2,(H,33,35)(H2,30,31,32,34)
InChIKeyGOAJIFLFYKGQGD-UHFFFAOYSA-N
MW496.96 g/mol
LogP6.12
Rot. Bonds8

About N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162667731) has the molecular formula C27H21ClN6O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162667731
Molecular FormulaC27H21ClN6O2
Molecular Weight496.96 g/mol
Exact Mass496.14
IUPAC NameN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIInChI=1S/C27H21ClN6O2/c1-2-24(35)33-18-8-5-6-17(12-18)21-14-30-26-25(21)27(32-16-31-26)34-19-9-10-23(22(28)13-19)36-15-20-7-3-4-11-29-20/h2-14,16H,1,15H2,(H,33,35)(H2,30,31,32,34)
InChIKeyGOAJIFLFYKGQGD-UHFFFAOYSA-N
XLogP6.12
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162667731) is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1.
What is the InChIKey of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is GOAJIFLFYKGQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O2/c1-2-24(35)33-18-8-5-6-17(12-18)21-14-30-26-25(21)27(32-16-31-26)34-19-9-10-23(22(28)13-19)36-15-20-7-3-4-11-29-20/h2-14,16H,1,15H2,(H,33,35)(H2,30,31,32,34).
What are the key properties of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 496.96 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162667731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).