tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate

C26H34N6O3 — CID 155309755

IUPACtert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESC=CC(O)Nc1ccc(-c2c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H34N6O3/c1-6-19(33)30-18-9-7-17(8-10-18)22-20(21-23(27)28-15-29-24(21)31(22)5)16-11-13-32(14-12-16)25(34)35-26(2,3)4/h6-10,15-16,19,30,33H,1,11-14H2,2-5H3,(H2,27,28,29)
InChIKeyGJOOVSZSRLMREG-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 155309755) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID155309755
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Nametert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESC=CC(O)Nc1ccc(-c2c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H34N6O3/c1-6-19(33)30-18-9-7-17(8-10-18)22-20(21-23(27)28-15-29-24(21)31(22)5)16-11-13-32(14-12-16)25(34)35-26(2,3)4/h6-10,15-16,19,30,33H,1,11-14H2,2-5H3,(H2,27,28,29)
InChIKeyGJOOVSZSRLMREG-UHFFFAOYSA-N
XLogP4.25
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 155723039
CID 155723039
tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
CID 121299001
tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155287903
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309008
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346662
N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 169422773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate (CID 155309755) is tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate is C=CC(O)Nc1ccc(-c2c(C3CCN(C(=O)OC(C)(C)C)CC3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is GJOOVSZSRLMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-6-19(33)30-18-9-7-17(8-10-18)22-20(21-23(27)28-15-29-24(21)31(22)5)16-11-13-32(14-12-16)25(34)35-26(2,3)4/h6-10,15-16,19,30,33H,1,11-14H2,2-5H3,(H2,27,28,29).
What are the key properties of tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155309755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).