(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial

C21H22ClN5OS — CID 167461131

IUPAC(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial
SMILESCOc1cc(/C(C=S)=C/N)cc(C2CCC(n3ccc4c(N)nc(Cl)nc43)C2)c1
InChIInChI=1S/C21H22ClN5OS/c1-28-17-8-13(6-14(9-17)15(10-23)11-29)12-2-3-16(7-12)27-5-4-18-19(24)25-21(22)26-20(18)27/h4-6,8-12,16H,2-3,7,23H2,1H3,(H2,24,25,26)/b15-10+
InChIKeyVGBSAAROGPVWRN-XNTDXEJSSA-N
MW427.96 g/mol
LogP4.48
Rot. Bonds5

About (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial

(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial (PubChem CID 167461131) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial.

Molecular Properties

Compound Name(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial
PubChem CID167461131
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial
SMILESCOc1cc(/C(C=S)=C/N)cc(C2CCC(n3ccc4c(N)nc(Cl)nc43)C2)c1
InChIInChI=1S/C21H22ClN5OS/c1-28-17-8-13(6-14(9-17)15(10-23)11-29)12-2-3-16(7-12)27-5-4-18-19(24)25-21(22)26-20(18)27/h4-6,8-12,16H,2-3,7,23H2,1H3,(H2,24,25,26)/b15-10+
InChIKeyVGBSAAROGPVWRN-XNTDXEJSSA-N
XLogP4.48
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
CID 167461331
5-[(Z)-1-amino-3-benzyliminoprop-1-enyl]-2-chloro-7-[3-(3,5-dimethoxyphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167461121
N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide
CID 134214822
5-[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
CID 5271336
5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one
CID 167461868
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 159200010
5-[8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-2,4-diamine
CID 21290612
4-[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]phenol
CID 167462105
7-[3-[(4-chlorophenyl)methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142419646
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 142318317

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
The IUPAC name of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial (CID 167461131) is (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial.
What is the SMILES notation for (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
The canonical SMILES for (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial is COc1cc(/C(C=S)=C/N)cc(C2CCC(n3ccc4c(N)nc(Cl)nc43)C2)c1.
What is the InChIKey of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
The InChIKey is VGBSAAROGPVWRN-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-28-17-8-13(6-14(9-17)15(10-23)11-29)12-2-3-16(7-12)27-5-4-18-19(24)25-21(22)26-20(18)27/h4-6,8-12,16H,2-3,7,23H2,1H3,(H2,24,25,26)/b15-10+.
What are the key properties of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial has a molecular weight of 427.96 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial is sourced from PubChem (CID 167461131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).