2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile

C21H27N7O — CID 152684289

IUPAC2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile
SMILESCCCc1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc(-c2cnn(C)c2)c1C#N
InChIInChI=1S/C21H27N7O/c1-4-5-18-17(10-22)19(16-11-23-26(3)13-16)25-21(24-18)27-8-9-28(14(2)12-27)20(29)15-6-7-15/h11,13-15H,4-9,12H2,1-3H3/t14-/m1/s1
InChIKeyZOFDHCPLXRMMHM-CQSZACIVSA-N
MW393.50 g/mol
LogP2.15
Rot. Bonds5

About 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile

2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile (PubChem CID 152684289) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile
PubChem CID152684289
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile
SMILESCCCc1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc(-c2cnn(C)c2)c1C#N
InChIInChI=1S/C21H27N7O/c1-4-5-18-17(10-22)19(16-11-23-26(3)13-16)25-21(24-18)27-8-9-28(14(2)12-27)20(29)15-6-7-15/h11,13-15H,4-9,12H2,1-3H3/t14-/m1/s1
InChIKeyZOFDHCPLXRMMHM-CQSZACIVSA-N
XLogP2.15
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile (CID 152684289) is 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile is CCCc1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc(-c2cnn(C)c2)c1C#N.
What is the InChIKey of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile?
The InChIKey is ZOFDHCPLXRMMHM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N7O/c1-4-5-18-17(10-22)19(16-11-23-26(3)13-16)25-21(24-18)27-8-9-28(14(2)12-27)20(29)15-6-7-15/h11,13-15H,4-9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile?
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile has a molecular weight of 393.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)-6-propylpyrimidine-5-carbonitrile is sourced from PubChem (CID 152684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).