7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine

C28H29N7O — CID 166635474

IUPAC7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine
SMILESCCNc1ccc2ccc(CCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIInChI=1S/C28H29N7O/c1-2-31-25-10-9-20-8-7-18(13-23(20)34-25)5-6-19-12-21(15-30-14-19)35-16-22(24-4-3-11-36-24)26-27(29)32-17-33-28(26)35/h7-10,12-17,24H,2-6,11H2,1H3,(H,31,34)(H2,29,32,33)/t24-/m0/s1
InChIKeyNTGIDHNONGHJIO-DEOSSOPVSA-N
MW479.59 g/mol
LogP5.01
Rot. Bonds7

About 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine

7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine (PubChem CID 166635474) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine
PubChem CID166635474
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine
SMILESCCNc1ccc2ccc(CCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIInChI=1S/C28H29N7O/c1-2-31-25-10-9-20-8-7-18(13-23(20)34-25)5-6-19-12-21(15-30-14-19)35-16-22(24-4-3-11-36-24)26-27(29)32-17-33-28(26)35/h7-10,12-17,24H,2-6,11H2,1H3,(H,31,34)(H2,29,32,33)/t24-/m0/s1
InChIKeyNTGIDHNONGHJIO-DEOSSOPVSA-N
XLogP5.01
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine?
The IUPAC name of 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine (CID 166635474) is 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine.
What is the SMILES notation for 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine?
The canonical SMILES for 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine is CCNc1ccc2ccc(CCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1.
What is the InChIKey of 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine?
The InChIKey is NTGIDHNONGHJIO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N7O/c1-2-31-25-10-9-20-8-7-18(13-23(20)34-25)5-6-19-12-21(15-30-14-19)35-16-22(24-4-3-11-36-24)26-27(29)32-17-33-28(26)35/h7-10,12-17,24H,2-6,11H2,1H3,(H,31,34)(H2,29,32,33)/t24-/m0/s1.
What are the key properties of 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine?
7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine has a molecular weight of 479.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-N-ethylquinolin-2-amine is sourced from PubChem (CID 166635474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).