1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea

C17H24N6O2 — CID 56948739

IUPAC1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
SMILESCN(C(=O)NC1CCOCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H24N6O2/c1-22(17(24)21-12-4-8-25-9-5-12)13-3-7-23(10-13)16-14-2-6-18-15(14)19-11-20-16/h2,6,11-13H,3-5,7-10H2,1H3,(H,21,24)(H,18,19,20)/t13-/m1/s1
InChIKeyKRLODNOBGJCFBB-CYBMUJFWSA-N
MW344.42 g/mol
LogP1.36
Rot. Bonds3

About 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea

1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea (PubChem CID 56948739) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
PubChem CID56948739
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
SMILESCN(C(=O)NC1CCOCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H24N6O2/c1-22(17(24)21-12-4-8-25-9-5-12)13-3-7-23(10-13)16-14-2-6-18-15(14)19-11-20-16/h2,6,11-13H,3-5,7-10H2,1H3,(H,21,24)(H,18,19,20)/t13-/m1/s1
InChIKeyKRLODNOBGJCFBB-CYBMUJFWSA-N
XLogP1.36
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea (CID 56948739) is 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea is CN(C(=O)NC1CCOCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The InChIKey is KRLODNOBGJCFBB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-22(17(24)21-12-4-8-25-9-5-12)13-3-7-23(10-13)16-14-2-6-18-15(14)19-11-20-16/h2,6,11-13H,3-5,7-10H2,1H3,(H,21,24)(H,18,19,20)/t13-/m1/s1.
What are the key properties of 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea has a molecular weight of 344.42 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxan-4-yl)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 56948739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).