7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H33N5O2 — CID 67035535

IUPAC7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OC[C@H]3CCCCO3)c1)cn2C1CC(CN2CCC2)C1
InChIInChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18?,20?,22-/m1/s1
InChIKeyUTHVKVUADCCITP-ZOGYUUGASA-N
MW447.58 g/mol
LogP4.29
Rot. Bonds7

About 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67035535) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67035535
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OC[C@H]3CCCCO3)c1)cn2C1CC(CN2CCC2)C1
InChIInChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18?,20?,22-/m1/s1
InChIKeyUTHVKVUADCCITP-ZOGYUUGASA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67035535) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(OC[C@H]3CCCCO3)c1)cn2C1CC(CN2CCC2)C1.
What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UTHVKVUADCCITP-ZOGYUUGASA-N. The full InChI is InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18?,20?,22-/m1/s1.
What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67035535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).