3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile

C21H24N6O2S — CID 145444094

IUPAC3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile
SMILESCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12
InChIInChI=1S/C21H24N6O2S/c1-3-13-10-25-21(26-15-5-4-8-23-11-15)27-18(13)17-12-24-19-16(17)7-6-14(9-22)20(19)30(2,28)29/h6-7,10,12,15,23-24H,3-5,8,11H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeySLIFZZITPODXKX-HNNXBMFYSA-N
MW424.53 g/mol
LogP2.63
Rot. Bonds5

About 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile

3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile (PubChem CID 145444094) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile
PubChem CID145444094
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile
SMILESCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12
InChIInChI=1S/C21H24N6O2S/c1-3-13-10-25-21(26-15-5-4-8-23-11-15)27-18(13)17-12-24-19-16(17)7-6-14(9-22)20(19)30(2,28)29/h6-7,10,12,15,23-24H,3-5,8,11H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeySLIFZZITPODXKX-HNNXBMFYSA-N
XLogP2.63
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile?
The IUPAC name of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile (CID 145444094) is 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile is CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12.
What is the InChIKey of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile?
The InChIKey is SLIFZZITPODXKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-3-13-10-25-21(26-15-5-4-8-23-11-15)27-18(13)17-12-24-19-16(17)7-6-14(9-22)20(19)30(2,28)29/h6-7,10,12,15,23-24H,3-5,8,11H2,1-2H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile?
3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile has a molecular weight of 424.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-methylsulfonyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 145444094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).