4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

C28H34N6O — CID 177354588

IUPAC4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESC/C(=C\c1c(-c2cnc(N)nc2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C28H34N6O/c1-19(15-26-20(2)30-12-9-25(26)24-16-31-28(29)32-17-24)18-34-13-10-22(11-14-34)21-5-7-23(8-6-21)27(35)33(3)4/h5-9,12,15-17,22H,10-11,13-14,18H2,1-4H3,(H2,29,31,32)/b19-15+
InChIKeyKHIPRSDUSQDYLH-XDJHFCHBSA-N
MW470.62 g/mol
LogP4.41
Rot. Bonds6

About 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354588) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177354588
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESC/C(=C\c1c(-c2cnc(N)nc2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C28H34N6O/c1-19(15-26-20(2)30-12-9-25(26)24-16-31-28(29)32-17-24)18-34-13-10-22(11-14-34)21-5-7-23(8-6-21)27(35)33(3)4/h5-9,12,15-17,22H,10-11,13-14,18H2,1-4H3,(H2,29,31,32)/b19-15+
InChIKeyKHIPRSDUSQDYLH-XDJHFCHBSA-N
XLogP4.41
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177354588) is 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is C/C(=C\c1c(-c2cnc(N)nc2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.
What is the InChIKey of 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is KHIPRSDUSQDYLH-XDJHFCHBSA-N. The full InChI is InChI=1S/C28H34N6O/c1-19(15-26-20(2)30-12-9-25(26)24-16-31-28(29)32-17-24)18-34-13-10-22(11-14-34)21-5-7-23(8-6-21)27(35)33(3)4/h5-9,12,15-17,22H,10-11,13-14,18H2,1-4H3,(H2,29,31,32)/b19-15+.
What are the key properties of 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?
4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 470.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).