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

C20H20ClN7O3 — CID 126623674

IUPACN-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(Cc1cc(Cl)ccc1C#N)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C20H20ClN7O3/c1-28(8-11-6-12(21)3-2-10(11)7-22)20(31)16-15-18(23-9-24-19(15)27-26-16)25-13-4-5-14(29)17(13)30/h2-3,6,9,13-14,17,29-30H,4-5,8H2,1H3,(H2,23,24,25,26,27)/t13-,14-,17+/m1/s1
InChIKeyIKSGXZWOGVGLOD-CPUCHLNUSA-N
MW441.88 g/mol
LogP1.45
Rot. Bonds5

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

N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126623674) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126623674
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC NameN-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(Cc1cc(Cl)ccc1C#N)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C20H20ClN7O3/c1-28(8-11-6-12(21)3-2-10(11)7-22)20(31)16-15-18(23-9-24-19(15)27-26-16)25-13-4-5-14(29)17(13)30/h2-3,6,9,13-14,17,29-30H,4-5,8H2,1H3,(H2,23,24,25,26,27)/t13-,14-,17+/m1/s1
InChIKeyIKSGXZWOGVGLOD-CPUCHLNUSA-N
XLogP1.45
TPSA151.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126623674) is N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(Cc1cc(Cl)ccc1C#N)C(=O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12.
What is the InChIKey of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is IKSGXZWOGVGLOD-CPUCHLNUSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c1-28(8-11-6-12(21)3-2-10(11)7-22)20(31)16-15-18(23-9-24-19(15)27-26-16)25-13-4-5-14(29)17(13)30/h2-3,6,9,13-14,17,29-30H,4-5,8H2,1H3,(H2,23,24,25,26,27)/t13-,14-,17+/m1/s1.
What are the key properties of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 441.88 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126623674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).