4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

C30H42N6 — CID 10051123

IUPAC4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C30H42N6/c1-30(2,3)24-36(29-13-16-32-28(22-31)33-29)23-26-11-9-25(10-12-26)8-7-17-34-20-14-27(15-21-34)35-18-5-4-6-19-35/h7-13,16,27H,4-6,14-15,17-21,23-24H2,1-3H3/b8-7+
InChIKeyPBNCMMUOTWZQFN-BQYQJAHWSA-N
MW486.71 g/mol
LogP5.36
Rot. Bonds8

About 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (PubChem CID 10051123) has the molecular formula C30H42N6 and a molecular weight of 486.71 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
PubChem CID10051123
Molecular FormulaC30H42N6
Molecular Weight486.71 g/mol
Exact Mass486.35
IUPAC Name4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C30H42N6/c1-30(2,3)24-36(29-13-16-32-28(22-31)33-29)23-26-11-9-25(10-12-26)8-7-17-34-20-14-27(15-21-34)35-18-5-4-6-19-35/h7-13,16,27H,4-6,14-15,17-21,23-24H2,1-3H3/b8-7+
InChIKeyPBNCMMUOTWZQFN-BQYQJAHWSA-N
XLogP5.36
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (CID 10051123) is 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is CC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The InChIKey is PBNCMMUOTWZQFN-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H42N6/c1-30(2,3)24-36(29-13-16-32-28(22-31)33-29)23-26-11-9-25(10-12-26)8-7-17-34-20-14-27(15-21-34)35-18-5-4-6-19-35/h7-13,16,27H,4-6,14-15,17-21,23-24H2,1-3H3/b8-7+.
What are the key properties of 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile has a molecular weight of 486.71 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10051123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).