4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine

C20H31F3N6 — CID 171359059

IUPAC4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine
SMILESCN1CCN(C[C@H]2CCCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C2)CC1
InChIInChI=1S/C20H31F3N6/c1-26-9-11-27(12-10-26)14-16-5-4-8-29(15-16)18-13-17(20(21,22)23)24-19(25-18)28-6-2-3-7-28/h13,16H,2-12,14-15H2,1H3/t16-/m1/s1
InChIKeyJQFNOGQQNLARJZ-MRXNPFEDSA-N
MW412.50 g/mol
LogP2.56
Rot. Bonds4

About 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine

4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 171359059) has the molecular formula C20H31F3N6 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine
PubChem CID171359059
Molecular FormulaC20H31F3N6
Molecular Weight412.50 g/mol
Exact Mass412.26
IUPAC Name4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine
SMILESCN1CCN(C[C@H]2CCCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C2)CC1
InChIInChI=1S/C20H31F3N6/c1-26-9-11-27(12-10-26)14-16-5-4-8-29(15-16)18-13-17(20(21,22)23)24-19(25-18)28-6-2-3-7-28/h13,16H,2-12,14-15H2,1H3/t16-/m1/s1
InChIKeyJQFNOGQQNLARJZ-MRXNPFEDSA-N
XLogP2.56
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine (CID 171359059) is 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine is CN1CCN(C[C@H]2CCCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C2)CC1.
What is the InChIKey of 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is JQFNOGQQNLARJZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31F3N6/c1-26-9-11-27(12-10-26)14-16-5-4-8-29(15-16)18-13-17(20(21,22)23)24-19(25-18)28-6-2-3-7-28/h13,16H,2-12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine?
4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 412.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 171359059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).