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

C29H39N9O2 — CID 174029100

IUPAC(2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(NC(=CN)/C=N/C)ncc2C2=CCC(C(=O)N3CCC[C@H]3C#N)CC2)C[C@H]1C
InChIInChI=1S/C29H39N9O2/c1-5-26(39)37-17-20(3)38(18-19(37)2)27-25(16-33-29(35-27)34-23(13-30)15-32-4)21-8-10-22(11-9-21)28(40)36-12-6-7-24(36)14-31/h5,8,13,15-16,19-20,22,24H,1,6-7,9-12,17-18,30H2,2-4H3,(H,33,34,35)/b23-13?,32-15+/t19-,20+,22?,24+/m1/s1
InChIKeyJFFJTSMNNSIMQI-IHKOKQJUSA-N
MW545.69 g/mol
LogP2.70
Rot. Bonds7

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

(2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 174029100) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID174029100
Molecular FormulaC29H39N9O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC Name(2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(NC(=CN)/C=N/C)ncc2C2=CCC(C(=O)N3CCC[C@H]3C#N)CC2)C[C@H]1C
InChIInChI=1S/C29H39N9O2/c1-5-26(39)37-17-20(3)38(18-19(37)2)27-25(16-33-29(35-27)34-23(13-30)15-32-4)21-8-10-22(11-9-21)28(40)36-12-6-7-24(36)14-31/h5,8,13,15-16,19-20,22,24H,1,6-7,9-12,17-18,30H2,2-4H3,(H,33,34,35)/b23-13?,32-15+/t19-,20+,22?,24+/m1/s1
InChIKeyJFFJTSMNNSIMQI-IHKOKQJUSA-N
XLogP2.70
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]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-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile (CID 174029100) is (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile is C=CC(=O)N1C[C@H](C)N(c2nc(NC(=CN)/C=N/C)ncc2C2=CCC(C(=O)N3CCC[C@H]3C#N)CC2)C[C@H]1C.
What is the InChIKey of (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is JFFJTSMNNSIMQI-IHKOKQJUSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-5-26(39)37-17-20(3)38(18-19(37)2)27-25(16-33-29(35-27)34-23(13-30)15-32-4)21-8-10-22(11-9-21)28(40)36-12-6-7-24(36)14-31/h5,8,13,15-16,19-20,22,24H,1,6-7,9-12,17-18,30H2,2-4H3,(H,33,34,35)/b23-13?,32-15+/t19-,20+,22?,24+/m1/s1.
What are the key properties of (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 545.69 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 174029100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).