(6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one

C24H22F3N5O3 — CID 146203671

IUPAC(6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
SMILESCc1nc(NCc2ccc(OCc3cc(F)c(F)c(F)c3)cc2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21
InChIInChI=1S/C24H22F3N5O3/c1-12-21-22(32-10-15(33)8-19(32)23(34)30-21)31-24(29-12)28-9-13-2-4-16(5-3-13)35-11-14-6-17(25)20(27)18(26)7-14/h2-7,15,19,33H,8-11H2,1H3,(H,30,34)(H,28,29,31)/t15-,19+/m1/s1
InChIKeyVHXDBKAFCUEVFC-BEFAXECRSA-N
MW485.47 g/mol
LogP3.29
Rot. Bonds6

About (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one

(6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one (PubChem CID 146203671) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
PubChem CID146203671
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name(6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
SMILESCc1nc(NCc2ccc(OCc3cc(F)c(F)c(F)c3)cc2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21
InChIInChI=1S/C24H22F3N5O3/c1-12-21-22(32-10-15(33)8-19(32)23(34)30-21)31-24(29-12)28-9-13-2-4-16(5-3-13)35-11-14-6-17(25)20(27)18(26)7-14/h2-7,15,19,33H,8-11H2,1H3,(H,30,34)(H,28,29,31)/t15-,19+/m1/s1
InChIKeyVHXDBKAFCUEVFC-BEFAXECRSA-N
XLogP3.29
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one (CID 146203671) is (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one is Cc1nc(NCc2ccc(OCc3cc(F)c(F)c(F)c3)cc2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21.
What is the InChIKey of (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The InChIKey is VHXDBKAFCUEVFC-BEFAXECRSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-12-21-22(32-10-15(33)8-19(32)23(34)30-21)31-24(29-12)28-9-13-2-4-16(5-3-13)35-11-14-6-17(25)20(27)18(26)7-14/h2-7,15,19,33H,8-11H2,1H3,(H,30,34)(H,28,29,31)/t15-,19+/m1/s1.
What are the key properties of (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
(6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one has a molecular weight of 485.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-8-hydroxy-4-methyl-2-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 146203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).