N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H28N6 — CID 69232929

IUPACN-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C25H28N6/c1-18(20-5-3-2-4-6-20)29-24-22-15-23(30-25(22)28-17-27-24)21-9-7-19(8-10-21)16-31-13-11-26-12-14-31/h2-10,15,17-18,26H,11-14,16H2,1H3,(H2,27,28,29,30)
InChIKeyHOSPRUSAKFDVHP-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.20
Rot. Bonds6

About N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69232929) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69232929
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC NameN-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C25H28N6/c1-18(20-5-3-2-4-6-20)29-24-22-15-23(30-25(22)28-17-27-24)21-9-7-19(8-10-21)16-31-13-11-26-12-14-31/h2-10,15,17-18,26H,11-14,16H2,1H3,(H2,27,28,29,30)
InChIKeyHOSPRUSAKFDVHP-UHFFFAOYSA-N
XLogP4.20
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 69232929) is N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(Nc1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HOSPRUSAKFDVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-18(20-5-3-2-4-6-20)29-24-22-15-23(30-25(22)28-17-27-24)21-9-7-19(8-10-21)16-31-13-11-26-12-14-31/h2-10,15,17-18,26H,11-14,16H2,1H3,(H2,27,28,29,30).
What are the key properties of N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 412.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69232929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).