methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate

C20H23N7O3 — CID 155386979

IUPACmethyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)ncc1C#N
InChIInChI=1S/C20H23N7O3/c1-12-10-26(6-7-27(12)18(28)13-4-5-13)20-22-9-14(8-21)16(23-20)15-11-25(2)24-17(15)19(29)30-3/h9,11-13H,4-7,10H2,1-3H3/t12-/m1/s1
InChIKeyIFZRDTCAQNXTIB-GFCCVEGCSA-N
MW409.45 g/mol
LogP0.98
Rot. Bonds4

About methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate

methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 155386979) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
PubChem CID155386979
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Namemethyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)ncc1C#N
InChIInChI=1S/C20H23N7O3/c1-12-10-26(6-7-27(12)18(28)13-4-5-13)20-22-9-14(8-21)16(23-20)15-11-25(2)24-17(15)19(29)30-3/h9,11-13H,4-7,10H2,1-3H3/t12-/m1/s1
InChIKeyIFZRDTCAQNXTIB-GFCCVEGCSA-N
XLogP0.98
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate (CID 155386979) is methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1-c1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)ncc1C#N.
What is the InChIKey of methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is IFZRDTCAQNXTIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12-10-26(6-7-27(12)18(28)13-4-5-13)20-22-9-14(8-21)16(23-20)15-11-25(2)24-17(15)19(29)30-3/h9,11-13H,4-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155386979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).