N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide

C50H49N9O3 — CID 175332411

IUPACN,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
SMILESCC(=O)N(C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C50H49N9O3/c1-32(60)59(37-20-16-35(17-21-37)57-28-43(45-47(51)53-30-55-49(45)57)33-12-24-41(25-13-33)61-39-8-4-2-5-9-39)38-22-18-36(19-23-38)58-29-44(46-48(52)54-31-56-50(46)58)34-14-26-42(27-15-34)62-40-10-6-3-7-11-40/h2-15,24-31,35-38H,16-23H2,1H3,(H2,51,53,55)(H2,52,54,56)
InChIKeyAOKQKKMMTPLVPA-UHFFFAOYSA-N
MW824.00 g/mol
LogP10.78
Rot. Bonds10

About N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide

N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide (PubChem CID 175332411) has the molecular formula C50H49N9O3 and a molecular weight of 824.00 g/mol. Its IUPAC name is N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
PubChem CID175332411
Molecular FormulaC50H49N9O3
Molecular Weight824.00 g/mol
Exact Mass823.40
IUPAC NameN,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
SMILESCC(=O)N(C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C50H49N9O3/c1-32(60)59(37-20-16-35(17-21-37)57-28-43(45-47(51)53-30-55-49(45)57)33-12-24-41(25-13-33)61-39-8-4-2-5-9-39)38-22-18-36(19-23-38)58-29-44(46-48(52)54-31-56-50(46)58)34-14-26-42(27-15-34)62-40-10-6-3-7-11-40/h2-15,24-31,35-38H,16-23H2,1H3,(H2,51,53,55)(H2,52,54,56)
InChIKeyAOKQKKMMTPLVPA-UHFFFAOYSA-N
XLogP10.78
TPSA152.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.00
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
The IUPAC name of N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide (CID 175332411) is N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide.
What is the SMILES notation for N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
The canonical SMILES for N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide is CC(=O)N(C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
The InChIKey is AOKQKKMMTPLVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N9O3/c1-32(60)59(37-20-16-35(17-21-37)57-28-43(45-47(51)53-30-55-49(45)57)33-12-24-41(25-13-33)61-39-8-4-2-5-9-39)38-22-18-36(19-23-38)58-29-44(46-48(52)54-31-56-50(46)58)34-14-26-42(27-15-34)62-40-10-6-3-7-11-40/h2-15,24-31,35-38H,16-23H2,1H3,(H2,51,53,55)(H2,52,54,56).
What are the key properties of N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide has a molecular weight of 824.00 g/mol, XLogP of 10.78, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide is sourced from PubChem (CID 175332411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).