N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide

C27H26N4O — CID 126616724

IUPACN-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccccc2C1)C1CC1
InChIInChI=1S/C27H26N4O/c32-26(18-8-9-18)29-13-11-27(15-20-4-1-2-5-21(20)16-27)22-7-3-6-19(14-22)24-23-10-12-28-25(23)31-17-30-24/h1-7,10,12,14,17-18H,8-9,11,13,15-16H2,(H,29,32)(H,28,30,31)
InChIKeyZKPSJJBSPCMMDQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide

N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide (PubChem CID 126616724) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide
PubChem CID126616724
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC NameN-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccccc2C1)C1CC1
InChIInChI=1S/C27H26N4O/c32-26(18-8-9-18)29-13-11-27(15-20-4-1-2-5-21(20)16-27)22-7-3-6-19(14-22)24-23-10-12-28-25(23)31-17-30-24/h1-7,10,12,14,17-18H,8-9,11,13,15-16H2,(H,29,32)(H,28,30,31)
InChIKeyZKPSJJBSPCMMDQ-UHFFFAOYSA-N
XLogP4.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide (CID 126616724) is N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide is O=C(NCCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccccc2C1)C1CC1.
What is the InChIKey of N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is ZKPSJJBSPCMMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c32-26(18-8-9-18)29-13-11-27(15-20-4-1-2-5-21(20)16-27)22-7-3-6-19(14-22)24-23-10-12-28-25(23)31-17-30-24/h1-7,10,12,14,17-18H,8-9,11,13,15-16H2,(H,29,32)(H,28,30,31).
What are the key properties of N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide?
N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 126616724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).