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

C24H25N7O2 — CID 102140486

IUPACN-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(Nc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]ccc23)cc1
InChIInChI=1S/C24H25N7O2/c1-33-19-9-7-16(8-10-19)26-22-20-11-12-25-21(20)29-23(30-22)27-17-5-4-6-18(15-17)28-24(32)31-13-2-3-14-31/h4-12,15H,2-3,13-14H2,1H3,(H,28,32)(H3,25,26,27,29,30)
InChIKeyFEQWXJSTIYOPPU-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.08
Rot. Bonds6

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

N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 102140486) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID102140486
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC NameN-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(Nc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]ccc23)cc1
InChIInChI=1S/C24H25N7O2/c1-33-19-9-7-16(8-10-19)26-22-20-11-12-25-21(20)29-23(30-22)27-17-5-4-6-18(15-17)28-24(32)31-13-2-3-14-31/h4-12,15H,2-3,13-14H2,1H3,(H,28,32)(H3,25,26,27,29,30)
InChIKeyFEQWXJSTIYOPPU-UHFFFAOYSA-N
XLogP5.08
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 102140486) is N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is COc1ccc(Nc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]ccc23)cc1.
What is the InChIKey of N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is FEQWXJSTIYOPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-33-19-9-7-16(8-10-19)26-22-20-11-12-25-21(20)29-23(30-22)27-17-5-4-6-18(15-17)28-24(32)31-13-2-3-14-31/h4-12,15H,2-3,13-14H2,1H3,(H,28,32)(H3,25,26,27,29,30).
What are the key properties of N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 102140486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).