3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C16H19ClN8O — CID 155165996

IUPAC3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESClc1[nH]nc2nc(Nc3cnn(C4CC4)c3)nc(OC3CCCNC3)c12
InChIInChI=1S/C16H19ClN8O/c17-13-12-14(24-23-13)21-16(20-9-6-19-25(8-9)10-3-4-10)22-15(12)26-11-2-1-5-18-7-11/h6,8,10-11,18H,1-5,7H2,(H2,20,21,22,23,24)
InChIKeyOOCKQRUZXOFALR-UHFFFAOYSA-N
MW374.84 g/mol
LogP2.41
Rot. Bonds5

About 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 155165996) has the molecular formula C16H19ClN8O and a molecular weight of 374.84 g/mol. Its IUPAC name is 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID155165996
Molecular FormulaC16H19ClN8O
Molecular Weight374.84 g/mol
Exact Mass374.14
IUPAC Name3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESClc1[nH]nc2nc(Nc3cnn(C4CC4)c3)nc(OC3CCCNC3)c12
InChIInChI=1S/C16H19ClN8O/c17-13-12-14(24-23-13)21-16(20-9-6-19-25(8-9)10-3-4-10)22-15(12)26-11-2-1-5-18-7-11/h6,8,10-11,18H,1-5,7H2,(H2,20,21,22,23,24)
InChIKeyOOCKQRUZXOFALR-UHFFFAOYSA-N
XLogP2.41
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 141724895
US10961247, Ex. No. 158
CID 141724908
US10961247, Ex. No. 153
CID 141725014
US10961247, Ex. No. 147
CID 141725024
US10961247, Ex. No. 155
CID 141725112
N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 166675739
14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
CID 168735021
14-chloro-5-[(3R,4R)-4-fluorooxan-3-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
CID 168735025
14-chloro-5-[(3S,4S)-4-fluorooxan-3-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
CID 168735033
14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
CID 168735035
tert-butyl (3R)-3-[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 141724924
tert-butyl (3R)-3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 141725012

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 155165996) is 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine is Clc1[nH]nc2nc(Nc3cnn(C4CC4)c3)nc(OC3CCCNC3)c12.
What is the InChIKey of 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OOCKQRUZXOFALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8O/c17-13-12-14(24-23-13)21-16(20-9-6-19-25(8-9)10-3-4-10)22-15(12)26-11-2-1-5-18-7-11/h6,8,10-11,18H,1-5,7H2,(H2,20,21,22,23,24).
What are the key properties of 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 374.84 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 155165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).