tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C35H40FN7O4 — CID 144849648

IUPACtert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESC=C(F)/C=C(\C=C(/C)Oc1ccc(-c2cn(C3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1)OCc1cnc(C)nc1
InChIInChI=1S/C35H40FN7O4/c1-22(36)14-29(45-20-25-16-38-24(3)39-17-25)15-23(2)46-28-11-9-26(10-12-28)30-19-43(33-31(30)32(37)40-21-41-33)27-8-7-13-42(18-27)34(44)47-35(4,5)6/h9-12,14-17,19,21,27H,1,7-8,13,18,20H2,2-6H3,(H2,37,40,41)/b23-15+,29-14+
InChIKeyJKOOUMBMAWGSGH-VHFSARLFSA-N
MW641.75 g/mol
LogP7.22
Rot. Bonds9

About tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 144849648) has the molecular formula C35H40FN7O4 and a molecular weight of 641.75 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID144849648
Molecular FormulaC35H40FN7O4
Molecular Weight641.75 g/mol
Exact Mass641.31
IUPAC Nametert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESC=C(F)/C=C(\C=C(/C)Oc1ccc(-c2cn(C3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1)OCc1cnc(C)nc1
InChIInChI=1S/C35H40FN7O4/c1-22(36)14-29(45-20-25-16-38-24(3)39-17-25)15-23(2)46-28-11-9-26(10-12-28)30-19-43(33-31(30)32(37)40-21-41-33)27-8-7-13-42(18-27)34(44)47-35(4,5)6/h9-12,14-17,19,21,27H,1,7-8,13,18,20H2,2-6H3,(H2,37,40,41)/b23-15+,29-14+
InChIKeyJKOOUMBMAWGSGH-VHFSARLFSA-N
XLogP7.22
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamine
CID 6603792
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
5-(4-Phenoxyphenyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 9870993
7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597433
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597465
N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551003
N-[4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551056
N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551058
(2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-~{n},4-Dimethyl-Pentanamide
CID 131632971
(2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-~{n},~{n},4-Trimethyl-Pentanamide
CID 131632972
5-(4-Phenoxy-phenyl)-7-(4-piperidin-1-yl-cyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 9804627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 144849648) is tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is C=C(F)/C=C(\C=C(/C)Oc1ccc(-c2cn(C3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1)OCc1cnc(C)nc1.
What is the InChIKey of tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is JKOOUMBMAWGSGH-VHFSARLFSA-N. The full InChI is InChI=1S/C35H40FN7O4/c1-22(36)14-29(45-20-25-16-38-24(3)39-17-25)15-23(2)46-28-11-9-26(10-12-28)30-19-43(33-31(30)32(37)40-21-41-33)27-8-7-13-42(18-27)34(44)47-35(4,5)6/h9-12,14-17,19,21,27H,1,7-8,13,18,20H2,2-6H3,(H2,37,40,41)/b23-15+,29-14+.
What are the key properties of tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 641.75 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-5-[4-[(2E,4E)-6-fluoro-4-[(2-methylpyrimidin-5-yl)methoxy]hepta-2,4,6-trien-2-yl]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 144849648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).