morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate

C28H29N5O4 — CID 10207135

IUPACmorpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
SMILESNc1ncnc2c1c(-c1ccccc1OCc1ccccc1)cn2C1CC(C(=O)ON2CCOCC2)C1
InChIInChI=1S/C28H29N5O4/c29-26-25-23(22-8-4-5-9-24(22)36-17-19-6-2-1-3-7-19)16-33(27(25)31-18-30-26)21-14-20(15-21)28(34)37-32-10-12-35-13-11-32/h1-9,16,18,20-21H,10-15,17H2,(H2,29,30,31)
InChIKeyMHLRRCQKHXVKDP-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.00
Rot. Bonds7

About morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate

morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate (PubChem CID 10207135) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemorpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
PubChem CID10207135
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Namemorpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
SMILESNc1ncnc2c1c(-c1ccccc1OCc1ccccc1)cn2C1CC(C(=O)ON2CCOCC2)C1
InChIInChI=1S/C28H29N5O4/c29-26-25-23(22-8-4-5-9-24(22)36-17-19-6-2-1-3-7-19)16-33(27(25)31-18-30-26)21-14-20(15-21)28(34)37-32-10-12-35-13-11-32/h1-9,16,18,20-21H,10-15,17H2,(H2,29,30,31)
InChIKeyMHLRRCQKHXVKDP-UHFFFAOYSA-N
XLogP4.00
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 10182606
1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea
CID 10300519
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 67237458
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237502
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
The IUPAC name of morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate (CID 10207135) is morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
The canonical SMILES for morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate is Nc1ncnc2c1c(-c1ccccc1OCc1ccccc1)cn2C1CC(C(=O)ON2CCOCC2)C1.
What is the InChIKey of morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
The InChIKey is MHLRRCQKHXVKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c29-26-25-23(22-8-4-5-9-24(22)36-17-19-6-2-1-3-7-19)16-33(27(25)31-18-30-26)21-14-20(15-21)28(34)37-32-10-12-35-13-11-32/h1-9,16,18,20-21H,10-15,17H2,(H2,29,30,31).
What are the key properties of morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl 3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 10207135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).