tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate

C30H36N6O3 — CID 170079340

IUPACtert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1ccc2ccc(COC3CCC(n4ccc5c(N)ncnc54)C3)cc2n1
InChIInChI=1S/C30H36N6O3/c1-30(2,3)39-29(37)36(16-19-4-5-19)26-11-8-21-7-6-20(14-25(21)34-26)17-38-23-10-9-22(15-23)35-13-12-24-27(31)32-18-33-28(24)35/h6-8,11-14,18-19,22-23H,4-5,9-10,15-17H2,1-3H3,(H2,31,32,33)
InChIKeySDSSBGBGOQHTQL-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.02
Rot. Bonds7

About tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate

tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate (PubChem CID 170079340) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate
PubChem CID170079340
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Nametert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1ccc2ccc(COC3CCC(n4ccc5c(N)ncnc54)C3)cc2n1
InChIInChI=1S/C30H36N6O3/c1-30(2,3)39-29(37)36(16-19-4-5-19)26-11-8-21-7-6-20(14-25(21)34-26)17-38-23-10-9-22(15-23)35-13-12-24-27(31)32-18-33-28(24)35/h6-8,11-14,18-19,22-23H,4-5,9-10,15-17H2,1-3H3,(H2,31,32,33)
InChIKeySDSSBGBGOQHTQL-UHFFFAOYSA-N
XLogP6.02
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate?
The IUPAC name of tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate (CID 170079340) is tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CC1)c1ccc2ccc(COC3CCC(n4ccc5c(N)ncnc54)C3)cc2n1.
What is the InChIKey of tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate?
The InChIKey is SDSSBGBGOQHTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2,3)39-29(37)36(16-19-4-5-19)26-11-8-21-7-6-20(14-25(21)34-26)17-38-23-10-9-22(15-23)35-13-12-24-27(31)32-18-33-28(24)35/h6-8,11-14,18-19,22-23H,4-5,9-10,15-17H2,1-3H3,(H2,31,32,33).
What are the key properties of tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate?
tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 528.66 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 170079340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).