N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H17N5O — CID 95729379

IUPACN-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NC[C@H]2CNCCOC2)c2cc[nH]c2n1
InChIInChI=1S/C12H17N5O/c1-2-14-11-10(1)12(17-8-16-11)15-6-9-5-13-3-4-18-7-9/h1-2,8-9,13H,3-7H2,(H2,14,15,16,17)/t9-/m1/s1
InChIKeyYVYBPVHLDAFCIA-SECBINFHSA-N
MW247.30 g/mol
LogP0.61
Rot. Bonds3

About N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 95729379) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID95729379
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC NameN-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NC[C@H]2CNCCOC2)c2cc[nH]c2n1
InChIInChI=1S/C12H17N5O/c1-2-14-11-10(1)12(17-8-16-11)15-6-9-5-13-3-4-18-7-9/h1-2,8-9,13H,3-7H2,(H2,14,15,16,17)/t9-/m1/s1
InChIKeyYVYBPVHLDAFCIA-SECBINFHSA-N
XLogP0.61
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 95729379) is N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1nc(NC[C@H]2CNCCOC2)c2cc[nH]c2n1.
What is the InChIKey of N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YVYBPVHLDAFCIA-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N5O/c1-2-14-11-10(1)12(17-8-16-11)15-6-9-5-13-3-4-18-7-9/h1-2,8-9,13H,3-7H2,(H2,14,15,16,17)/t9-/m1/s1.
What are the key properties of N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 247.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-1,4-oxazepan-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 95729379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).