N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide

C33H33N7O3 — CID 90008383

IUPACN-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide
SMILESNc1nc(-c2cccc(NC(=O)c3ccc(C4CC4)cc3)c2CO)c2cc(-c3ccc(CN4CCOCC4)cn3)[nH]c2n1
InChIInChI=1S/C33H33N7O3/c34-33-38-30(24-2-1-3-27(26(24)19-41)37-32(42)23-9-7-22(8-10-23)21-5-6-21)25-16-29(36-31(25)39-33)28-11-4-20(17-35-28)18-40-12-14-43-15-13-40/h1-4,7-11,16-17,21,41H,5-6,12-15,18-19H2,(H,37,42)(H3,34,36,38,39)
InChIKeyRRVWQFWRLFLIPP-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.72
Rot. Bonds8

About N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide

N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide (PubChem CID 90008383) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide
PubChem CID90008383
Molecular FormulaC33H33N7O3
Molecular Weight575.67 g/mol
Exact Mass575.26
IUPAC NameN-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide
SMILESNc1nc(-c2cccc(NC(=O)c3ccc(C4CC4)cc3)c2CO)c2cc(-c3ccc(CN4CCOCC4)cn3)[nH]c2n1
InChIInChI=1S/C33H33N7O3/c34-33-38-30(24-2-1-3-27(26(24)19-41)37-32(42)23-9-7-22(8-10-23)21-5-6-21)25-16-29(36-31(25)39-33)28-11-4-20(17-35-28)18-40-12-14-43-15-13-40/h1-4,7-11,16-17,21,41H,5-6,12-15,18-19H2,(H,37,42)(H3,34,36,38,39)
InChIKeyRRVWQFWRLFLIPP-UHFFFAOYSA-N
XLogP4.72
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide?
The IUPAC name of N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide (CID 90008383) is N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide.
What is the SMILES notation for N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide?
The canonical SMILES for N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide is Nc1nc(-c2cccc(NC(=O)c3ccc(C4CC4)cc3)c2CO)c2cc(-c3ccc(CN4CCOCC4)cn3)[nH]c2n1.
What is the InChIKey of N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide?
The InChIKey is RRVWQFWRLFLIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3/c34-33-38-30(24-2-1-3-27(26(24)19-41)37-32(42)23-9-7-22(8-10-23)21-5-6-21)25-16-29(36-31(25)39-33)28-11-4-20(17-35-28)18-40-12-14-43-15-13-40/h1-4,7-11,16-17,21,41H,5-6,12-15,18-19H2,(H,37,42)(H3,34,36,38,39).
What are the key properties of N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide?
N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide has a molecular weight of 575.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-4-cyclopropylbenzamide is sourced from PubChem (CID 90008383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).