1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C19H27F2N5O2 — CID 138375023

IUPAC1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCN(C)C1NC(=O)C2C(CO)NN([C@H](c3ccc(C(F)F)cc3)C3CC3)C2N1
InChIInChI=1S/C19H27F2N5O2/c1-25(2)19-22-17-14(18(28)23-19)13(9-27)24-26(17)15(10-3-4-10)11-5-7-12(8-6-11)16(20)21/h5-8,10,13-17,19,22,24,27H,3-4,9H2,1-2H3,(H,23,28)/t13?,14?,15-,17?,19?/m0/s1
InChIKeyKQVXWRYETBBPKD-XSFLIRJOSA-N
MW395.45 g/mol
LogP0.76
Rot. Bonds6

About 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375023) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375023
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCN(C)C1NC(=O)C2C(CO)NN([C@H](c3ccc(C(F)F)cc3)C3CC3)C2N1
InChIInChI=1S/C19H27F2N5O2/c1-25(2)19-22-17-14(18(28)23-19)13(9-27)24-26(17)15(10-3-4-10)11-5-7-12(8-6-11)16(20)21/h5-8,10,13-17,19,22,24,27H,3-4,9H2,1-2H3,(H,23,28)/t13?,14?,15-,17?,19?/m0/s1
InChIKeyKQVXWRYETBBPKD-XSFLIRJOSA-N
XLogP0.76
TPSA79.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

US10174037, Example 40
CID 138375006
US10174037, Example 55
CID 138375017
US10174037, Example 64
CID 138375024
US10174037, Example 68
CID 138375026
US10174037, Example 70
CID 138375027
US10174037, Example 72
CID 138375028
US10174037, Example 74
CID 138375029
US10174037, Example 80
CID 138375032
US10174037, Example 82
CID 138375033
US10174037, Example 86
CID 138375035
US10174037, Example 88
CID 138375037
US10174037, Example 90
CID 138375038

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375023) is 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CN(C)C1NC(=O)C2C(CO)NN([C@H](c3ccc(C(F)F)cc3)C3CC3)C2N1.
What is the InChIKey of 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is KQVXWRYETBBPKD-XSFLIRJOSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c1-25(2)19-22-17-14(18(28)23-19)13(9-27)24-26(17)15(10-3-4-10)11-5-7-12(8-6-11)16(20)21/h5-8,10,13-17,19,22,24,27H,3-4,9H2,1-2H3,(H,23,28)/t13?,14?,15-,17?,19?/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 395.45 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).