formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine

C24H31N7O4 — CID 154924109

IUPACformic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine
SMILESNc1cc(N2CC3CN(Cc4cnc[nH]4)CC3(CCc3ccccc3)C2)ncn1.O=CO.O=CO
InChIInChI=1S/C22H27N7.2CH2O2/c23-20-8-21(27-16-26-20)29-11-18-10-28(12-19-9-24-15-25-19)13-22(18,14-29)7-6-17-4-2-1-3-5-17;2*2-1-3/h1-5,8-9,15-16,18H,6-7,10-14H2,(H,24,25)(H2,23,26,27);2*1H,(H,2,3)
InChIKeyDCZQHFUOOZMETF-UHFFFAOYSA-N
MW481.56 g/mol
LogP1.75
Rot. Bonds6

About formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine

formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine (PubChem CID 154924109) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Nameformic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine
PubChem CID154924109
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Nameformic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine
SMILESNc1cc(N2CC3CN(Cc4cnc[nH]4)CC3(CCc3ccccc3)C2)ncn1.O=CO.O=CO
InChIInChI=1S/C22H27N7.2CH2O2/c23-20-8-21(27-16-26-20)29-11-18-10-28(12-19-9-24-15-25-19)13-22(18,14-29)7-6-17-4-2-1-3-5-17;2*2-1-3/h1-5,8-9,15-16,18H,6-7,10-14H2,(H,24,25)(H2,23,26,27);2*1H,(H,2,3)
InChIKeyDCZQHFUOOZMETF-UHFFFAOYSA-N
XLogP1.75
TPSA161.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine?
The IUPAC name of formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine (CID 154924109) is formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine?
The canonical SMILES for formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine is Nc1cc(N2CC3CN(Cc4cnc[nH]4)CC3(CCc3ccccc3)C2)ncn1.O=CO.O=CO.
What is the InChIKey of formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine?
The InChIKey is DCZQHFUOOZMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7.2CH2O2/c23-20-8-21(27-16-26-20)29-11-18-10-28(12-19-9-24-15-25-19)13-22(18,14-29)7-6-17-4-2-1-3-5-17;2*2-1-3/h1-5,8-9,15-16,18H,6-7,10-14H2,(H,24,25)(H2,23,26,27);2*1H,(H,2,3).
What are the key properties of formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine?
formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine has a molecular weight of 481.56 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 154924109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).