1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide

C28H29FN8O3 — CID 139408399

IUPAC1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)N5CCOCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C28H29FN8O3/c29-23-17-31-27(33-26(23)37-18-22(25(30)38)21-6-1-2-7-24(21)37)32-19-4-3-5-20(16-19)34-8-10-35(11-9-34)28(39)36-12-14-40-15-13-36/h1-7,16-18H,8-15H2,(H2,30,38)(H,31,32,33)
InChIKeyNRDKZOSUTCPWAO-UHFFFAOYSA-N
MW544.59 g/mol
LogP2.98
Rot. Bonds5

About 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408399) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408399
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Name1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)N5CCOCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/C28H29FN8O3/c29-23-17-31-27(33-26(23)37-18-22(25(30)38)21-6-1-2-7-24(21)37)32-19-4-3-5-20(16-19)34-8-10-35(11-9-34)28(39)36-12-14-40-15-13-36/h1-7,16-18H,8-15H2,(H2,30,38)(H,31,32,33)
InChIKeyNRDKZOSUTCPWAO-UHFFFAOYSA-N
XLogP2.98
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408399) is 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide is NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)N5CCOCC5)CC4)c3)ncc2F)c2ccccc12.
What is the InChIKey of 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is NRDKZOSUTCPWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c29-23-17-31-27(33-26(23)37-18-22(25(30)38)21-6-1-2-7-24(21)37)32-19-4-3-5-20(16-19)34-8-10-35(11-9-34)28(39)36-12-14-40-15-13-36/h1-7,16-18H,8-15H2,(H2,30,38)(H,31,32,33).
What are the key properties of 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).