3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C21H25N5O4 — CID 155536065

IUPAC3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2cc[nH]c2n1
InChIInChI=1S/C21H25N5O4/c1-26(2)20(27)13-4-5-16(17(12-13)28-3)23-21-24-18-15(6-9-22-18)19(25-21)30-14-7-10-29-11-8-14/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyHTFKKZKXMOPNNP-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.97
Rot. Bonds6

About 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 155536065) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID155536065
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2cc[nH]c2n1
InChIInChI=1S/C21H25N5O4/c1-26(2)20(27)13-4-5-16(17(12-13)28-3)23-21-24-18-15(6-9-22-18)19(25-21)30-14-7-10-29-11-8-14/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyHTFKKZKXMOPNNP-UHFFFAOYSA-N
XLogP2.97
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 155536065) is 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2cc[nH]c2n1.
What is the InChIKey of 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is HTFKKZKXMOPNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-26(2)20(27)13-4-5-16(17(12-13)28-3)23-21-24-18-15(6-9-22-18)19(25-21)30-14-7-10-29-11-8-14/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 411.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155536065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).