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

C25H27N5 — CID 174456325

IUPACN-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CN4CCCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C25H27N5/c1-18(20-7-3-2-4-8-20)28-24-22-15-23(29-25(22)27-17-26-24)21-11-9-19(10-12-21)16-30-13-5-6-14-30/h2-4,7-12,15,17-18H,5-6,13-14,16H2,1H3,(H2,26,27,28,29)
InChIKeyZWCHGMDRBXUHQS-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.39
Rot. Bonds6

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

N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 174456325) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID174456325
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC NameN-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CN4CCCC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C25H27N5/c1-18(20-7-3-2-4-8-20)28-24-22-15-23(29-25(22)27-17-26-24)21-11-9-19(10-12-21)16-30-13-5-6-14-30/h2-4,7-12,15,17-18H,5-6,13-14,16H2,1H3,(H2,26,27,28,29)
InChIKeyZWCHGMDRBXUHQS-UHFFFAOYSA-N
XLogP5.39
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69232929
6-[4-(morpholin-4-ylmethyl)phenyl]-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 85331374
2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol
CID 59756713
N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide
CID 24900442
N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69181764
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284
ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate
CID 90789769
N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide
CID 24900897
6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid
CID 91344629
methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate
CID 69235539
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
CID 57401512
2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid
CID 69235434

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 174456325) is N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(Nc1ncnc2[nH]c(-c3ccc(CN4CCCC4)cc3)cc12)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZWCHGMDRBXUHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-18(20-7-3-2-4-8-20)28-24-22-15-23(29-25(22)27-17-26-24)21-11-9-19(10-12-21)16-30-13-5-6-14-30/h2-4,7-12,15,17-18H,5-6,13-14,16H2,1H3,(H2,26,27,28,29).
What are the key properties of N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 397.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 174456325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).