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

C25H25N5O2 — CID 58603350

IUPACN-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H25N5O2/c1-26-25(31)18-11-9-17(10-12-18)22-20(16-6-3-2-4-7-16)21-23(28-15-29-24(21)30-22)27-14-19-8-5-13-32-19/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,26,31)(H2,27,28,29,30)/t19-/m0/s1
InChIKeyHFDYQWRQWFAJCS-IBGZPJMESA-N
MW427.51 g/mol
LogP4.24
Rot. Bonds6

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

N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 58603350) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID58603350
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H25N5O2/c1-26-25(31)18-11-9-17(10-12-18)22-20(16-6-3-2-4-7-16)21-23(28-15-29-24(21)30-22)27-14-19-8-5-13-32-19/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,26,31)(H2,27,28,29,30)/t19-/m0/s1
InChIKeyHFDYQWRQWFAJCS-IBGZPJMESA-N
XLogP4.24
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 58603350) is N-methyl-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-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is CNC(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1.
What is the InChIKey of N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is HFDYQWRQWFAJCS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N5O2/c1-26-25(31)18-11-9-17(10-12-18)22-20(16-6-3-2-4-7-16)21-23(28-15-29-24(21)30-22)27-14-19-8-5-13-32-19/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,26,31)(H2,27,28,29,30)/t19-/m0/s1.
What are the key properties of N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 427.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 58603350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).