(1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine

C18H26FN5 — CID 136905360

IUPAC(1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
SMILESCc1cc2n(n1)C[C@H](CNC[C@H](c1cccc(F)c1)N(C)C)CN2
InChIInChI=1S/C18H26FN5/c1-13-7-18-21-10-14(12-24(18)22-13)9-20-11-17(23(2)3)15-5-4-6-16(19)8-15/h4-8,14,17,20-21H,9-12H2,1-3H3/t14-,17-/m1/s1
InChIKeyKBMBFADJODPWFJ-RHSMWYFYSA-N
MW331.44 g/mol
LogP2.26
Rot. Bonds6

About (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine

(1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine (PubChem CID 136905360) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
PubChem CID136905360
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC Name(1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
SMILESCc1cc2n(n1)C[C@H](CNC[C@H](c1cccc(F)c1)N(C)C)CN2
InChIInChI=1S/C18H26FN5/c1-13-7-18-21-10-14(12-24(18)22-13)9-20-11-17(23(2)3)15-5-4-6-16(19)8-15/h4-8,14,17,20-21H,9-12H2,1-3H3/t14-,17-/m1/s1
InChIKeyKBMBFADJODPWFJ-RHSMWYFYSA-N
XLogP2.26
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine with MolForge

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Related Compounds

(2S)-1-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]-3-[(1R)-1-phenylethoxy]propan-2-ol
CID 136696918
(2R)-2-benzyl-3-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol
CID 136905643
(1S)-1-(4-methoxyphenyl)-2-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]ethanol
CID 136857245
(1R)-1-(4-methoxyphenyl)-2-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]ethanol
CID 136857243
(1S)-N,N-dimethyl-1-(4-methylphenyl)-N'-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine
CID 136905334
N,N-dimethyl-2-[2-[[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]methyl]phenoxy]ethanamine
CID 136905240
1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]methanamine
CID 136877397
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87023429
(1R)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 7127584
N-[[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 136716923
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136713538
(1R)-N'-(3,6-dimethylpyrazin-2-yl)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 99773597

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine (CID 136905360) is (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine is Cc1cc2n(n1)C[C@H](CNC[C@H](c1cccc(F)c1)N(C)C)CN2.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
The InChIKey is KBMBFADJODPWFJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H26FN5/c1-13-7-18-21-10-14(12-24(18)22-13)9-20-11-17(23(2)3)15-5-4-6-16(19)8-15/h4-8,14,17,20-21H,9-12H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine?
(1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine has a molecular weight of 331.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-N,N-dimethyl-N'-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 136905360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).