7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol

C36H51N5O5 — CID 178089009

IUPAC7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol
SMILESCC(C)(C)Nc1ccc2cc(CCOC3CCCCO3)c(CCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.CC(C)(O)O
InChIInChI=1S/C33H43N5O3.C3H8O2/c1-33(2,3)37-29-12-10-25-19-24(14-17-41-30-6-4-5-16-40-30)23(20-28(25)36-29)9-7-22-8-11-26(18-22)38-15-13-27-31(38)34-21-35-32(27)39;1-3(2,4)5/h10,12-13,15,19-22,26,30H,4-9,11,14,16-18H2,1-3H3,(H,36,37)(H,34,35,39);4-5H,1-2H3
InChIKeyBMZAVHJHEWGMSL-UHFFFAOYSA-N
MW633.83 g/mol
LogP6.25
Rot. Bonds9

About 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol

7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol (PubChem CID 178089009) has the molecular formula C36H51N5O5 and a molecular weight of 633.83 g/mol. Its IUPAC name is 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol.

Molecular Properties

Compound Name7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol
PubChem CID178089009
Molecular FormulaC36H51N5O5
Molecular Weight633.83 g/mol
Exact Mass633.39
IUPAC Name7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol
SMILESCC(C)(C)Nc1ccc2cc(CCOC3CCCCO3)c(CCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.CC(C)(O)O
InChIInChI=1S/C33H43N5O3.C3H8O2/c1-33(2,3)37-29-12-10-25-19-24(14-17-41-30-6-4-5-16-40-30)23(20-28(25)36-29)9-7-22-8-11-26(18-22)38-15-13-27-31(38)34-21-35-32(27)39;1-3(2,4)5/h10,12-13,15,19-22,26,30H,4-9,11,14,16-18H2,1-3H3,(H,36,37)(H,34,35,39);4-5H,1-2H3
InChIKeyBMZAVHJHEWGMSL-UHFFFAOYSA-N
XLogP6.25
TPSA134.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
The IUPAC name of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol (CID 178089009) is 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol.
What is the SMILES notation for 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
The canonical SMILES for 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol is CC(C)(C)Nc1ccc2cc(CCOC3CCCCO3)c(CCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.CC(C)(O)O.
What is the InChIKey of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
The InChIKey is BMZAVHJHEWGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3.C3H8O2/c1-33(2,3)37-29-12-10-25-19-24(14-17-41-30-6-4-5-16-40-30)23(20-28(25)36-29)9-7-22-8-11-26(18-22)38-15-13-27-31(38)34-21-35-32(27)39;1-3(2,4)5/h10,12-13,15,19-22,26,30H,4-9,11,14,16-18H2,1-3H3,(H,36,37)(H,34,35,39);4-5H,1-2H3.
What are the key properties of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol has a molecular weight of 633.83 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol is sourced from PubChem (CID 178089009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).