6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine

C20H25ClFN5O2 — CID 119050290

IUPAC6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCCC2CNCc2c(F)ccc(C3OCCO3)c2Cl)ncn1
InChIInChI=1S/C20H25ClFN5O2/c1-23-17-9-18(26-12-25-17)27-6-2-3-13(27)10-24-11-15-16(22)5-4-14(19(15)21)20-28-7-8-29-20/h4-5,9,12-13,20,24H,2-3,6-8,10-11H2,1H3,(H,23,25,26)
InChIKeyUJRWJFGUCXMLNL-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.11
Rot. Bonds7

About 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine

6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 119050290) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
PubChem CID119050290
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Name6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCCC2CNCc2c(F)ccc(C3OCCO3)c2Cl)ncn1
InChIInChI=1S/C20H25ClFN5O2/c1-23-17-9-18(26-12-25-17)27-6-2-3-13(27)10-24-11-15-16(22)5-4-14(19(15)21)20-28-7-8-29-20/h4-5,9,12-13,20,24H,2-3,6-8,10-11H2,1H3,(H,23,25,26)
InChIKeyUJRWJFGUCXMLNL-UHFFFAOYSA-N
XLogP3.11
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine (CID 119050290) is 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine is CNc1cc(N2CCCC2CNCc2c(F)ccc(C3OCCO3)c2Cl)ncn1.
What is the InChIKey of 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is UJRWJFGUCXMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-23-17-9-18(26-12-25-17)27-6-2-3-13(27)10-24-11-15-16(22)5-4-14(19(15)21)20-28-7-8-29-20/h4-5,9,12-13,20,24H,2-3,6-8,10-11H2,1H3,(H,23,25,26).
What are the key properties of 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 421.90 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 119050290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).