N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine

C25H25ClN6 — CID 11997386

IUPACN-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
SMILESClc1ccc(CNc2ccc3c(c2)C2(CCNCC2)CN3c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C25H25ClN6/c26-18-3-1-17(2-4-18)14-29-19-5-6-22-21(13-19)25(8-11-27-12-9-25)15-32(22)24-20-7-10-28-23(20)30-16-31-24/h1-7,10,13,16,27,29H,8-9,11-12,14-15H2,(H,28,30,31)
InChIKeyMGFXPWVLLGQAGV-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.00
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine

N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine (PubChem CID 11997386) has the molecular formula C25H25ClN6 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
PubChem CID11997386
Molecular FormulaC25H25ClN6
Molecular Weight444.97 g/mol
Exact Mass444.18
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine
SMILESClc1ccc(CNc2ccc3c(c2)C2(CCNCC2)CN3c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C25H25ClN6/c26-18-3-1-17(2-4-18)14-29-19-5-6-22-21(13-19)25(8-11-27-12-9-25)15-32(22)24-20-7-10-28-23(20)30-16-31-24/h1-7,10,13,16,27,29H,8-9,11-12,14-15H2,(H,28,30,31)
InChIKeyMGFXPWVLLGQAGV-UHFFFAOYSA-N
XLogP5.00
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine (CID 11997386) is N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine is Clc1ccc(CNc2ccc3c(c2)C2(CCNCC2)CN3c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine?
The InChIKey is MGFXPWVLLGQAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6/c26-18-3-1-17(2-4-18)14-29-19-5-6-22-21(13-19)25(8-11-27-12-9-25)15-32(22)24-20-7-10-28-23(20)30-16-31-24/h1-7,10,13,16,27,29H,8-9,11-12,14-15H2,(H,28,30,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine?
N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine has a molecular weight of 444.97 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-5-amine is sourced from PubChem (CID 11997386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).