5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H29N9O3S — CID 118436055

IUPAC5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)N3CCC3)C1)CC2
InChIInChI=1S/C21H29N9O3S/c1-14-13-33-8-7-29(14)21-25-18(15-9-23-20(22)24-10-15)17-3-6-30(19(17)26-21)16-11-28(12-16)34(31,32)27-4-2-5-27/h9-10,14,16H,2-8,11-13H2,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKeyOOFLHCNQBRYVAU-AWEZNQCLSA-N
MW487.59 g/mol
LogP-0.26
Rot. Bonds5

About 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118436055) has the molecular formula C21H29N9O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118436055
Molecular FormulaC21H29N9O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
IUPAC Name5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)N3CCC3)C1)CC2
InChIInChI=1S/C21H29N9O3S/c1-14-13-33-8-7-29(14)21-25-18(15-9-23-20(22)24-10-15)17-3-6-30(19(17)26-21)16-11-28(12-16)34(31,32)27-4-2-5-27/h9-10,14,16H,2-8,11-13H2,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKeyOOFLHCNQBRYVAU-AWEZNQCLSA-N
XLogP-0.26
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118436055) is 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)N3CCC3)C1)CC2.
What is the InChIKey of 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is OOFLHCNQBRYVAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N9O3S/c1-14-13-33-8-7-29(14)21-25-18(15-9-23-20(22)24-10-15)17-3-6-30(19(17)26-21)16-11-28(12-16)34(31,32)27-4-2-5-27/h9-10,14,16H,2-8,11-13H2,1H3,(H2,22,23,24)/t14-/m0/s1.
What are the key properties of 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 487.59 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-(azetidin-1-ylsulfonyl)azetidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118436055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).