7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol

C28H38N6O3 — CID 178089005

IUPAC7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol
SMILESCC(C)(C)Nc1ccc2ccc(NCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.CC(C)(O)O
InChIInChI=1S/C25H30N6O.C3H8O2/c1-25(2,3)30-22-9-6-17-5-7-18(13-21(17)29-22)26-14-16-4-8-19(12-16)31-11-10-20-23(31)27-15-28-24(20)32;1-3(2,4)5/h5-7,9-11,13,15-16,19,26H,4,8,12,14H2,1-3H3,(H,29,30)(H,27,28,32);4-5H,1-2H3
InChIKeySLFCDTSDRFDMAZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.64
Rot. Bonds5

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

7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol (PubChem CID 178089005) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol.

Molecular Properties

Compound Name7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol
PubChem CID178089005
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol
SMILESCC(C)(C)Nc1ccc2ccc(NCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.CC(C)(O)O
InChIInChI=1S/C25H30N6O.C3H8O2/c1-25(2,3)30-22-9-6-17-5-7-18(13-21(17)29-22)26-14-16-4-8-19(12-16)31-11-10-20-23(31)27-15-28-24(20)32;1-3(2,4)5/h5-7,9-11,13,15-16,19,26H,4,8,12,14H2,1-3H3,(H,29,30)(H,27,28,32);4-5H,1-2H3
InChIKeySLFCDTSDRFDMAZ-UHFFFAOYSA-N
XLogP4.64
TPSA128.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
The IUPAC name of 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol (CID 178089005) is 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol.
What is the SMILES notation for 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
The canonical SMILES for 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol is CC(C)(C)Nc1ccc2ccc(NCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.CC(C)(O)O.
What is the InChIKey of 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
The InChIKey is SLFCDTSDRFDMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.C3H8O2/c1-25(2,3)30-22-9-6-17-5-7-18(13-21(17)29-22)26-14-16-4-8-19(12-16)31-11-10-20-23(31)27-15-28-24(20)32;1-3(2,4)5/h5-7,9-11,13,15-16,19,26H,4,8,12,14H2,1-3H3,(H,29,30)(H,27,28,32);4-5H,1-2H3.
What are the key properties of 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol?
7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol has a molecular weight of 506.65 g/mol, XLogP of 4.64, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[[2-(tert-butylamino)quinolin-7-yl]amino]methyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;propane-2,2-diol is sourced from PubChem (CID 178089005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).