(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C25H22FN5OS — CID 15947485

IUPAC(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@]34CN(c5ccc(F)cc5)CC3C(=O)N(C)C(N)=N4)c2)c1
InChIInChI=1S/C25H22FN5OS/c1-3-4-16-9-17(12-28-11-16)18-10-22(33-14-18)25-15-31(20-7-5-19(26)6-8-20)13-21(25)23(32)30(2)24(27)29-25/h5-12,14,21H,13,15H2,1-2H3,(H2,27,29)/t21?,25-/m0/s1
InChIKeyIMTFECKLQBCYGR-QBGQUKIHSA-N
MW459.55 g/mol
LogP3.44
Rot. Bonds3

About (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 15947485) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID15947485
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC Name(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@]34CN(c5ccc(F)cc5)CC3C(=O)N(C)C(N)=N4)c2)c1
InChIInChI=1S/C25H22FN5OS/c1-3-4-16-9-17(12-28-11-16)18-10-22(33-14-18)25-15-31(20-7-5-19(26)6-8-20)13-21(25)23(32)30(2)24(27)29-25/h5-12,14,21H,13,15H2,1-2H3,(H2,27,29)/t21?,25-/m0/s1
InChIKeyIMTFECKLQBCYGR-QBGQUKIHSA-N
XLogP3.44
TPSA74.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 15947485) is (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is CC#Cc1cncc(-c2csc([C@]34CN(c5ccc(F)cc5)CC3C(=O)N(C)C(N)=N4)c2)c1.
What is the InChIKey of (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is IMTFECKLQBCYGR-QBGQUKIHSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-3-4-16-9-17(12-28-11-16)18-10-22(33-14-18)25-15-31(20-7-5-19(26)6-8-20)13-21(25)23(32)30(2)24(27)29-25/h5-12,14,21H,13,15H2,1-2H3,(H2,27,29)/t21?,25-/m0/s1.
What are the key properties of (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 459.55 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 15947485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).