(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C14H19FN6O2 — CID 99974242

IUPAC(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCNc1nc(N2CCCn3nc([C@H](O)CO)cc3C2)ncc1F
InChIInChI=1S/C14H19FN6O2/c1-16-13-10(15)6-17-14(18-13)20-3-2-4-21-9(7-20)5-11(19-21)12(23)8-22/h5-6,12,22-23H,2-4,7-8H2,1H3,(H,16,17,18)/t12-/m1/s1
InChIKeyQZANRTQVBNRBKD-GFCCVEGCSA-N
MW322.34 g/mol
LogP0.29
Rot. Bonds4

About (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 99974242) has the molecular formula C14H19FN6O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID99974242
Molecular FormulaC14H19FN6O2
Molecular Weight322.34 g/mol
Exact Mass322.16
IUPAC Name(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCNc1nc(N2CCCn3nc([C@H](O)CO)cc3C2)ncc1F
InChIInChI=1S/C14H19FN6O2/c1-16-13-10(15)6-17-14(18-13)20-3-2-4-21-9(7-20)5-11(19-21)12(23)8-22/h5-6,12,22-23H,2-4,7-8H2,1H3,(H,16,17,18)/t12-/m1/s1
InChIKeyQZANRTQVBNRBKD-GFCCVEGCSA-N
XLogP0.29
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

(S)-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99974743
N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70747840
(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99976134
N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclobutanecarboxamide
CID 118769143
N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclopentanecarboxamide
CID 118784232
(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 124680026
1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91774898
[(3S)-3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
CID 97122572
[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
CID 91782976
(1S)-1-[5-[[2-(methylamino)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
CID 99973905
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 91795961
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 99974242) is (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is CNc1nc(N2CCCn3nc([C@H](O)CO)cc3C2)ncc1F.
What is the InChIKey of (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is QZANRTQVBNRBKD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19FN6O2/c1-16-13-10(15)6-17-14(18-13)20-3-2-4-21-9(7-20)5-11(19-21)12(23)8-22/h5-6,12,22-23H,2-4,7-8H2,1H3,(H,16,17,18)/t12-/m1/s1.
What are the key properties of (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 322.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 99974242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).