5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile

C22H22N10O — CID 169303632

IUPAC5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile
SMILESCCc1nc2c(N)ncc(-c3cnn(-c4cnc(C#N)nc4)c3)c2nc1N[C@@H]1CC[C@H](O)C1
InChIInChI=1S/C22H22N10O/c1-2-17-22(29-13-3-4-15(33)5-13)31-19-16(10-27-21(24)20(19)30-17)12-7-28-32(11-12)14-8-25-18(6-23)26-9-14/h7-11,13,15,33H,2-5H2,1H3,(H2,24,27)(H,29,31)/t13-,15+/m1/s1
InChIKeyDEYPOPXJFUSQQT-HIFRSBDPSA-N
MW442.49 g/mol
LogP2.01
Rot. Bonds5

About 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile

5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile (PubChem CID 169303632) has the molecular formula C22H22N10O and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile
PubChem CID169303632
Molecular FormulaC22H22N10O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile
SMILESCCc1nc2c(N)ncc(-c3cnn(-c4cnc(C#N)nc4)c3)c2nc1N[C@@H]1CC[C@H](O)C1
InChIInChI=1S/C22H22N10O/c1-2-17-22(29-13-3-4-15(33)5-13)31-19-16(10-27-21(24)20(19)30-17)12-7-28-32(11-12)14-8-25-18(6-23)26-9-14/h7-11,13,15,33H,2-5H2,1H3,(H2,24,27)(H,29,31)/t13-,15+/m1/s1
InChIKeyDEYPOPXJFUSQQT-HIFRSBDPSA-N
XLogP2.01
TPSA164.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile (CID 169303632) is 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile is CCc1nc2c(N)ncc(-c3cnn(-c4cnc(C#N)nc4)c3)c2nc1N[C@@H]1CC[C@H](O)C1.
What is the InChIKey of 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is DEYPOPXJFUSQQT-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H22N10O/c1-2-17-22(29-13-3-4-15(33)5-13)31-19-16(10-27-21(24)20(19)30-17)12-7-28-32(11-12)14-8-25-18(6-23)26-9-14/h7-11,13,15,33H,2-5H2,1H3,(H2,24,27)(H,29,31)/t13-,15+/m1/s1.
What are the key properties of 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile?
5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 442.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-amino-3-ethyl-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrido[3,4-b]pyrazin-8-yl]pyrazol-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 169303632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).