2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

C28H35N11O2S — CID 155688648

IUPAC2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESCc1nc(CNC(C)C)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C#N)cn1
InChIInChI=1S/C28H35N11O2S/c1-18(2)30-13-23-6-7-25(20(4)34-23)39-15-22(12-33-39)27-21(10-29)11-31-28(36-27)35-24-8-9-38(14-19(24)3)42(40,41)26-16-37(5)17-32-26/h6-7,11-12,15-19,24,30H,8-9,13-14H2,1-5H3,(H,31,35,36)/t19-,24+/m1/s1
InChIKeyZJGYARBTFIIUBB-DVECYGJZSA-N
MW589.73 g/mol
LogP2.65
Rot. Bonds9

About 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile (PubChem CID 155688648) has the molecular formula C28H35N11O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
PubChem CID155688648
Molecular FormulaC28H35N11O2S
Molecular Weight589.73 g/mol
Exact Mass589.27
IUPAC Name2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESCc1nc(CNC(C)C)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C#N)cn1
InChIInChI=1S/C28H35N11O2S/c1-18(2)30-13-23-6-7-25(20(4)34-23)39-15-22(12-33-39)27-21(10-29)11-31-28(36-27)35-24-8-9-38(14-19(24)3)42(40,41)26-16-37(5)17-32-26/h6-7,11-12,15-19,24,30H,8-9,13-14H2,1-5H3,(H,31,35,36)/t19-,24+/m1/s1
InChIKeyZJGYARBTFIIUBB-DVECYGJZSA-N
XLogP2.65
TPSA159.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile (CID 155688648) is 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile is Cc1nc(CNC(C)C)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C#N)cn1.
What is the InChIKey of 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZJGYARBTFIIUBB-DVECYGJZSA-N. The full InChI is InChI=1S/C28H35N11O2S/c1-18(2)30-13-23-6-7-25(20(4)34-23)39-15-22(12-33-39)27-21(10-29)11-31-28(36-27)35-24-8-9-38(14-19(24)3)42(40,41)26-16-37(5)17-32-26/h6-7,11-12,15-19,24,30H,8-9,13-14H2,1-5H3,(H,31,35,36)/t19-,24+/m1/s1.
What are the key properties of 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile?
2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile has a molecular weight of 589.73 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).