4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C18H20FN7O3 — CID 126666918

IUPAC4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(Cc1cncc(F)c1)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C18H20FN7O3/c1-26(7-9-4-10(19)6-20-5-9)18(29)14-13-16(21-8-22-17(13)25-24-14)23-11-2-3-12(27)15(11)28/h4-6,8,11-12,15,27-28H,2-3,7H2,1H3,(H2,21,22,23,24,25)/t11-,12-,15+/m1/s1
InChIKeyNKKYUXKHMSOZCF-JMSVASOKSA-N
MW401.40 g/mol
LogP0.46
Rot. Bonds5

About 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666918) has the molecular formula C18H20FN7O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126666918
Molecular FormulaC18H20FN7O3
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(Cc1cncc(F)c1)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C18H20FN7O3/c1-26(7-9-4-10(19)6-20-5-9)18(29)14-13-16(21-8-22-17(13)25-24-14)23-11-2-3-12(27)15(11)28/h4-6,8,11-12,15,27-28H,2-3,7H2,1H3,(H2,21,22,23,24,25)/t11-,12-,15+/m1/s1
InChIKeyNKKYUXKHMSOZCF-JMSVASOKSA-N
XLogP0.46
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666918) is 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(Cc1cncc(F)c1)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12.
What is the InChIKey of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is NKKYUXKHMSOZCF-JMSVASOKSA-N. The full InChI is InChI=1S/C18H20FN7O3/c1-26(7-9-4-10(19)6-20-5-9)18(29)14-13-16(21-8-22-17(13)25-24-14)23-11-2-3-12(27)15(11)28/h4-6,8,11-12,15,27-28H,2-3,7H2,1H3,(H2,21,22,23,24,25)/t11-,12-,15+/m1/s1.
What are the key properties of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).