3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde

C25H35N7O — CID 90259627

IUPAC3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCCC(C2CCCN2c2nc3c(c(Nc4ncc(C5CCCC5)[nH]4)n2)CCC3)C1
InChIInChI=1S/C25H35N7O/c33-16-31-12-4-8-18(15-31)22-11-5-13-32(22)25-28-20-10-3-9-19(20)23(30-25)29-24-26-14-21(27-24)17-6-1-2-7-17/h14,16-18,22H,1-13,15H2,(H2,26,27,28,29,30)
InChIKeyILYFHGXBUGJWTJ-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.93
Rot. Bonds6

About 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde

3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde (PubChem CID 90259627) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde
PubChem CID90259627
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde
SMILESO=CN1CCCC(C2CCCN2c2nc3c(c(Nc4ncc(C5CCCC5)[nH]4)n2)CCC3)C1
InChIInChI=1S/C25H35N7O/c33-16-31-12-4-8-18(15-31)22-11-5-13-32(22)25-28-20-10-3-9-19(20)23(30-25)29-24-26-14-21(27-24)17-6-1-2-7-17/h14,16-18,22H,1-13,15H2,(H2,26,27,28,29,30)
InChIKeyILYFHGXBUGJWTJ-UHFFFAOYSA-N
XLogP3.93
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde?
The IUPAC name of 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde (CID 90259627) is 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde is O=CN1CCCC(C2CCCN2c2nc3c(c(Nc4ncc(C5CCCC5)[nH]4)n2)CCC3)C1.
What is the InChIKey of 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde?
The InChIKey is ILYFHGXBUGJWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c33-16-31-12-4-8-18(15-31)22-11-5-13-32(22)25-28-20-10-3-9-19(20)23(30-25)29-24-26-14-21(27-24)17-6-1-2-7-17/h14,16-18,22H,1-13,15H2,(H2,26,27,28,29,30).
What are the key properties of 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde?
3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde has a molecular weight of 449.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(5-cyclopentyl-1H-imidazol-2-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 90259627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).