[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C30H31N5O3 — CID 58221917

IUPAC[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(N3CCc4ccc(C#CC5(O)CCCC5)cc43)n2)cc1)N1CCOCC1
InChIInChI=1S/C30H31N5O3/c36-28(34-17-19-38-20-18-34)24-5-7-25(8-6-24)32-29-31-15-10-27(33-29)35-16-11-23-4-3-22(21-26(23)35)9-14-30(37)12-1-2-13-30/h3-8,10,15,21,37H,1-2,11-13,16-20H2,(H,31,32,33)
InChIKeyUFXIXGXHANCTLM-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.04
Rot. Bonds4

About [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 58221917) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID58221917
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(N3CCc4ccc(C#CC5(O)CCCC5)cc43)n2)cc1)N1CCOCC1
InChIInChI=1S/C30H31N5O3/c36-28(34-17-19-38-20-18-34)24-5-7-25(8-6-24)32-29-31-15-10-27(33-29)35-16-11-23-4-3-22(21-26(23)35)9-14-30(37)12-1-2-13-30/h3-8,10,15,21,37H,1-2,11-13,16-20H2,(H,31,32,33)
InChIKeyUFXIXGXHANCTLM-UHFFFAOYSA-N
XLogP4.04
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 58221917) is [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(Nc2nccc(N3CCc4ccc(C#CC5(O)CCCC5)cc43)n2)cc1)N1CCOCC1.
What is the InChIKey of [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is UFXIXGXHANCTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c36-28(34-17-19-38-20-18-34)24-5-7-25(8-6-24)32-29-31-15-10-27(33-29)35-16-11-23-4-3-22(21-26(23)35)9-14-30(37)12-1-2-13-30/h3-8,10,15,21,37H,1-2,11-13,16-20H2,(H,31,32,33).
What are the key properties of [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 509.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58221917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).