N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C29H31N5 — CID 25271523

IUPACN-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)c1ccccc1C#Cc1nc(Nc2ccc(CN3CCCCC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C29H31N5/c1-21(2)25-9-5-4-8-23(25)12-15-27-26-16-17-30-28(26)33-29(32-27)31-24-13-10-22(11-14-24)20-34-18-6-3-7-19-34/h4-5,8-11,13-14,16-17,21H,3,6-7,18-20H2,1-2H3,(H2,30,31,32,33)
InChIKeyBVGZQYODZWBYLI-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.21
Rot. Bonds5

About N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25271523) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID25271523
Molecular FormulaC29H31N5
Molecular Weight449.60 g/mol
Exact Mass449.26
IUPAC NameN-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)c1ccccc1C#Cc1nc(Nc2ccc(CN3CCCCC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C29H31N5/c1-21(2)25-9-5-4-8-23(25)12-15-27-26-16-17-30-28(26)33-29(32-27)31-24-13-10-22(11-14-24)20-34-18-6-3-7-19-34/h4-5,8-11,13-14,16-17,21H,3,6-7,18-20H2,1-2H3,(H2,30,31,32,33)
InChIKeyBVGZQYODZWBYLI-UHFFFAOYSA-N
XLogP6.21
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25271523) is N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CC(C)c1ccccc1C#Cc1nc(Nc2ccc(CN3CCCCC3)cc2)nc2[nH]ccc12.
What is the InChIKey of N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BVGZQYODZWBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5/c1-21(2)25-9-5-4-8-23(25)12-15-27-26-16-17-30-28(26)33-29(32-27)31-24-13-10-22(11-14-24)20-34-18-6-3-7-19-34/h4-5,8-11,13-14,16-17,21H,3,6-7,18-20H2,1-2H3,(H2,30,31,32,33).
What are the key properties of N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 449.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(piperidin-1-ylmethyl)phenyl]-4-[2-(2-propan-2-ylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25271523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).