N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

C26H27N5O2 — CID 70682726

IUPACN,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C26H27N5O2/c1-31(2)26(32)19-12-10-18(11-13-19)23-21(17-7-4-3-5-8-17)22-24(28-16-29-25(22)30-23)27-15-20-9-6-14-33-20/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,27,28,29,30)/t20-/m0/s1
InChIKeyYBUFDDGLSIKXKX-FQEVSTJZSA-N
MW441.54 g/mol
LogP4.58
Rot. Bonds6

About N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 70682726) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID70682726
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C26H27N5O2/c1-31(2)26(32)19-12-10-18(11-13-19)23-21(17-7-4-3-5-8-17)22-24(28-16-29-25(22)30-23)27-15-20-9-6-14-33-20/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,27,28,29,30)/t20-/m0/s1
InChIKeyYBUFDDGLSIKXKX-FQEVSTJZSA-N
XLogP4.58
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 70682726) is N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is CN(C)C(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is YBUFDDGLSIKXKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-31(2)26(32)19-12-10-18(11-13-19)23-21(17-7-4-3-5-8-17)22-24(28-16-29-25(22)30-23)27-15-20-9-6-14-33-20/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,27,28,29,30)/t20-/m0/s1.
What are the key properties of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 441.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 70682726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).