(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine

C19H22F2N4 — CID 163683649

IUPAC(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine
SMILESCc1ncc2c(n1)CN([C@H]1CCC(c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C19H22F2N4/c1-11-23-8-12-9-25(10-19(12)24-11)14-3-4-15(18(22)7-14)16-6-13(20)2-5-17(16)21/h2,5-6,8,14-15,18H,3-4,7,9-10,22H2,1H3/t14-,15?,18?/m0/s1
InChIKeyJMYLFJKTLQUUOG-SYJJWHGVSA-N
MW344.41 g/mol
LogP3.04
Rot. Bonds2

About (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine

(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine (PubChem CID 163683649) has the molecular formula C19H22F2N4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine
PubChem CID163683649
Molecular FormulaC19H22F2N4
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine
SMILESCc1ncc2c(n1)CN([C@H]1CCC(c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C19H22F2N4/c1-11-23-8-12-9-25(10-19(12)24-11)14-3-4-15(18(22)7-14)16-6-13(20)2-5-17(16)21/h2,5-6,8,14-15,18H,3-4,7,9-10,22H2,1H3/t14-,15?,18?/m0/s1
InChIKeyJMYLFJKTLQUUOG-SYJJWHGVSA-N
XLogP3.04
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,5S)-5-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 15949510
(3R)-4-[(1R,3S,4R)-3-amino-4-(2,5-difluorophenyl)cyclohexyl]-3-methyl-1,4-diazepan-2-one
CID 89489144
(5S)-5-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 154009204
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 67977949
(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071048
2-(2,5-difluorophenyl)-4-propan-2-ylcyclohexan-1-amine
CID 81013651
(1S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 143674548
2-[5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-3-yl]ethanol
CID 144979248
[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone
CID 166282587
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)piperidin-3-amine
CID 51039884
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine?
The IUPAC name of (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine (CID 163683649) is (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine.
What is the SMILES notation for (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine?
The canonical SMILES for (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine is Cc1ncc2c(n1)CN([C@H]1CCC(c3cc(F)ccc3F)C(N)C1)C2.
What is the InChIKey of (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine?
The InChIKey is JMYLFJKTLQUUOG-SYJJWHGVSA-N. The full InChI is InChI=1S/C19H22F2N4/c1-11-23-8-12-9-25(10-19(12)24-11)14-3-4-15(18(22)7-14)16-6-13(20)2-5-17(16)21/h2,5-6,8,14-15,18H,3-4,7,9-10,22H2,1H3/t14-,15?,18?/m0/s1.
What are the key properties of (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine?
(5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine has a molecular weight of 344.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2,5-difluorophenyl)-5-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)cyclohexan-1-amine is sourced from PubChem (CID 163683649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).