N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C29H27N7O2 — CID 102140489

IUPACN-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(-c3cccc(OCc4cccnc4)c3)c3cc[nH]c3n2)c1)N1CCCC1
InChIInChI=1S/C29H27N7O2/c37-29(36-14-1-2-15-36)33-23-9-4-8-22(17-23)32-28-34-26(25-11-13-31-27(25)35-28)21-7-3-10-24(16-21)38-19-20-6-5-12-30-18-20/h3-13,16-18H,1-2,14-15,19H2,(H,33,37)(H2,31,32,34,35)
InChIKeyJYEVKCAEYAFBHB-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.97
Rot. Bonds7

About N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 102140489) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID102140489
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC NameN-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(-c3cccc(OCc4cccnc4)c3)c3cc[nH]c3n2)c1)N1CCCC1
InChIInChI=1S/C29H27N7O2/c37-29(36-14-1-2-15-36)33-23-9-4-8-22(17-23)32-28-34-26(25-11-13-31-27(25)35-28)21-7-3-10-24(16-21)38-19-20-6-5-12-30-18-20/h3-13,16-18H,1-2,14-15,19H2,(H,33,37)(H2,31,32,34,35)
InChIKeyJYEVKCAEYAFBHB-UHFFFAOYSA-N
XLogP5.97
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 102140489) is N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(Nc2nc(-c3cccc(OCc4cccnc4)c3)c3cc[nH]c3n2)c1)N1CCCC1.
What is the InChIKey of N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is JYEVKCAEYAFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c37-29(36-14-1-2-15-36)33-23-9-4-8-22(17-23)32-28-34-26(25-11-13-31-27(25)35-28)21-7-3-10-24(16-21)38-19-20-6-5-12-30-18-20/h3-13,16-18H,1-2,14-15,19H2,(H,33,37)(H2,31,32,34,35).
What are the key properties of N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(pyridin-3-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 102140489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).