N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C38H35ClN8O2 — CID 162656352

IUPACN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIInChI=1S/C38H35ClN8O2/c1-3-33(48)43-27-9-6-7-26(21-27)34-35-37(44-28-12-15-32(31(39)22-28)49-23-29-8-4-5-16-40-29)41-24-42-38(35)45-36(34)25-10-13-30(14-11-25)47-19-17-46(2)18-20-47/h3-16,21-22,24H,1,17-20,23H2,2H3,(H,43,48)(H2,41,42,44,45)
InChIKeyMTTICWAYROVIKZ-UHFFFAOYSA-N
MW671.21 g/mol
LogP7.54
Rot. Bonds10

About N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162656352) has the molecular formula C38H35ClN8O2 and a molecular weight of 671.21 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-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]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162656352
Molecular FormulaC38H35ClN8O2
Molecular Weight671.21 g/mol
Exact Mass670.26
IUPAC NameN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIInChI=1S/C38H35ClN8O2/c1-3-33(48)43-27-9-6-7-26(21-27)34-35-37(44-28-12-15-32(31(39)22-28)49-23-29-8-4-5-16-40-29)41-24-42-38(35)45-36(34)25-10-13-30(14-11-25)47-19-17-46(2)18-20-47/h3-16,21-22,24H,1,17-20,23H2,2H3,(H,43,48)(H2,41,42,44,45)
InChIKeyMTTICWAYROVIKZ-UHFFFAOYSA-N
XLogP7.54
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.21
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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]-6-[4-(4-methylpiperazin-1-yl)phenyl]-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]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162656352) is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-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]-6-[4-(4-methylpiperazin-1-yl)phenyl]-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]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1.
What is the InChIKey of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is MTTICWAYROVIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN8O2/c1-3-33(48)43-27-9-6-7-26(21-27)34-35-37(44-28-12-15-32(31(39)22-28)49-23-29-8-4-5-16-40-29)41-24-42-38(35)45-36(34)25-10-13-30(14-11-25)47-19-17-46(2)18-20-47/h3-16,21-22,24H,1,17-20,23H2,2H3,(H,43,48)(H2,41,42,44,45).
What are the key properties of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 671.21 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162656352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).