(7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol

C29H33N5O — CID 170000911

IUPAC(7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
SMILESCC[C@@]1(O)CCc2ccc(-n3c(C4CC4)cc4cnc(Nc5ccc(C(C)(C)C)cc5)nc43)nc21
InChIInChI=1S/C29H33N5O/c1-5-29(35)15-14-19-8-13-24(32-25(19)29)34-23(18-6-7-18)16-20-17-30-27(33-26(20)34)31-22-11-9-21(10-12-22)28(2,3)4/h8-13,16-18,35H,5-7,14-15H2,1-4H3,(H,30,31,33)/t29-/m1/s1
InChIKeyVYRVBFAJDLUCSD-GDLZYMKVSA-N
MW467.62 g/mol
LogP6.28
Rot. Bonds5

About (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol

(7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol (PubChem CID 170000911) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name(7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
PubChem CID170000911
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name(7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
SMILESCC[C@@]1(O)CCc2ccc(-n3c(C4CC4)cc4cnc(Nc5ccc(C(C)(C)C)cc5)nc43)nc21
InChIInChI=1S/C29H33N5O/c1-5-29(35)15-14-19-8-13-24(32-25(19)29)34-23(18-6-7-18)16-20-17-30-27(33-26(20)34)31-22-11-9-21(10-12-22)28(2,3)4/h8-13,16-18,35H,5-7,14-15H2,1-4H3,(H,30,31,33)/t29-/m1/s1
InChIKeyVYRVBFAJDLUCSD-GDLZYMKVSA-N
XLogP6.28
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol with MolForge

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Related Compounds

(7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 170327195
(7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 170573098
tert-butyl 4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidine-1-carboxylate
CID 170007916
(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 170004519
6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170007283
7-(6-amino-2-pyridinyl)-6-cyclopropyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161286
6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170001087
tert-butyl 4-[2-[4-[[2-(cyclopropylmethyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidine-1-carboxylate
CID 170006278
1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170006142
1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170327211
1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170004533
3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170007910

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?
The IUPAC name of (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol (CID 170000911) is (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol.
What is the SMILES notation for (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?
The canonical SMILES for (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol is CC[C@@]1(O)CCc2ccc(-n3c(C4CC4)cc4cnc(Nc5ccc(C(C)(C)C)cc5)nc43)nc21.
What is the InChIKey of (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?
The InChIKey is VYRVBFAJDLUCSD-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33N5O/c1-5-29(35)15-14-19-8-13-24(32-25(19)29)34-23(18-6-7-18)16-20-17-30-27(33-26(20)34)31-22-11-9-21(10-12-22)28(2,3)4/h8-13,16-18,35H,5-7,14-15H2,1-4H3,(H,30,31,33)/t29-/m1/s1.
What are the key properties of (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?
(7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol has a molecular weight of 467.62 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[2-(4-tert-butylanilino)-6-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 170000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).