2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide

C29H36F2N8O — CID 58227915

IUPAC2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(N2CCNCC2)nc1)N1CCC(F)(F)CC1)c1cccc2nc(NCC3CC3)ccc12
InChIInChI=1S/C29H36F2N8O/c30-29(31)8-12-38(13-9-29)25(21-17-35-28(36-18-21)39-14-10-32-11-15-39)19-34-27(40)23-2-1-3-24-22(23)6-7-26(37-24)33-16-20-4-5-20/h1-3,6-7,17-18,20,25,32H,4-5,8-16,19H2,(H,33,37)(H,34,40)
InChIKeyYJCBMZHVGPKFQM-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.46
Rot. Bonds9

About 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide

2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide (PubChem CID 58227915) has the molecular formula C29H36F2N8O and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide
PubChem CID58227915
Molecular FormulaC29H36F2N8O
Molecular Weight550.66 g/mol
Exact Mass550.30
IUPAC Name2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(N2CCNCC2)nc1)N1CCC(F)(F)CC1)c1cccc2nc(NCC3CC3)ccc12
InChIInChI=1S/C29H36F2N8O/c30-29(31)8-12-38(13-9-29)25(21-17-35-28(36-18-21)39-14-10-32-11-15-39)19-34-27(40)23-2-1-3-24-22(23)6-7-26(37-24)33-16-20-4-5-20/h1-3,6-7,17-18,20,25,32H,4-5,8-16,19H2,(H,33,37)(H,34,40)
InChIKeyYJCBMZHVGPKFQM-UHFFFAOYSA-N
XLogP3.46
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide?
The IUPAC name of 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide (CID 58227915) is 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide?
The canonical SMILES for 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(N2CCNCC2)nc1)N1CCC(F)(F)CC1)c1cccc2nc(NCC3CC3)ccc12.
What is the InChIKey of 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide?
The InChIKey is YJCBMZHVGPKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O/c30-29(31)8-12-38(13-9-29)25(21-17-35-28(36-18-21)39-14-10-32-11-15-39)19-34-27(40)23-2-1-3-24-22(23)6-7-26(37-24)33-16-20-4-5-20/h1-3,6-7,17-18,20,25,32H,4-5,8-16,19H2,(H,33,37)(H,34,40).
What are the key properties of 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide?
2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).