(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile

C29H37N9O2 — CID 165391572

IUPAC(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Nc3cnn(C)c3)ncc2C2=CCC(C(=O)N3CCC[C@H]3C#N)CC2)C[C@H]1C
InChIInChI=1S/C29H37N9O2/c1-5-26(39)37-16-20(3)38(17-19(37)2)27-25(15-31-29(34-27)33-23-14-32-35(4)18-23)21-8-10-22(11-9-21)28(40)36-12-6-7-24(36)13-30/h5,8,14-15,18-20,22,24H,1,6-7,9-12,16-17H2,2-4H3,(H,31,33,34)/t19-,20+,22?,24+/m1/s1
InChIKeyBMWVHKVOPZYVDL-WVFIOWGLSA-N
MW543.68 g/mol
LogP3.26
Rot. Bonds6

About (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 165391572) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID165391572
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Nc3cnn(C)c3)ncc2C2=CCC(C(=O)N3CCC[C@H]3C#N)CC2)C[C@H]1C
InChIInChI=1S/C29H37N9O2/c1-5-26(39)37-16-20(3)38(17-19(37)2)27-25(15-31-29(34-27)33-23-14-32-35(4)18-23)21-8-10-22(11-9-21)28(40)36-12-6-7-24(36)13-30/h5,8,14-15,18-20,22,24H,1,6-7,9-12,16-17H2,2-4H3,(H,31,33,34)/t19-,20+,22?,24+/m1/s1
InChIKeyBMWVHKVOPZYVDL-WVFIOWGLSA-N
XLogP3.26
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile (CID 165391572) is (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile is C=CC(=O)N1C[C@H](C)N(c2nc(Nc3cnn(C)c3)ncc2C2=CCC(C(=O)N3CCC[C@H]3C#N)CC2)C[C@H]1C.
What is the InChIKey of (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is BMWVHKVOPZYVDL-WVFIOWGLSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-5-26(39)37-16-20(3)38(17-19(37)2)27-25(15-31-29(34-27)33-23-14-32-35(4)18-23)21-8-10-22(11-9-21)28(40)36-12-6-7-24(36)13-30/h5,8,14-15,18-20,22,24H,1,6-7,9-12,16-17H2,2-4H3,(H,31,33,34)/t19-,20+,22?,24+/m1/s1.
What are the key properties of (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 543.68 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 165391572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).