2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one

C24H35N9O2 — CID 118436034

IUPAC2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)N)C1)CC2
InChIInChI=1S/C24H35N9O2/c1-15-13-35-10-9-32(15)22-29-18(16-11-27-21(25)28-12-16)17-5-7-33(19(17)30-22)24(4)6-8-31(14-24)20(34)23(2,3)26/h11-12,15H,5-10,13-14,26H2,1-4H3,(H2,25,27,28)/t15-,24-/m0/s1
InChIKeyCLFAMUPHBRSLEU-OWJWWREXSA-N
MW481.61 g/mol
LogP0.83
Rot. Bonds4

About 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one

2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 118436034) has the molecular formula C24H35N9O2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID118436034
Molecular FormulaC24H35N9O2
Molecular Weight481.61 g/mol
Exact Mass481.29
IUPAC Name2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)N)C1)CC2
InChIInChI=1S/C24H35N9O2/c1-15-13-35-10-9-32(15)22-29-18(16-11-27-21(25)28-12-16)17-5-7-33(19(17)30-22)24(4)6-8-31(14-24)20(34)23(2,3)26/h11-12,15H,5-10,13-14,26H2,1-4H3,(H2,25,27,28)/t15-,24-/m0/s1
InChIKeyCLFAMUPHBRSLEU-OWJWWREXSA-N
XLogP0.83
TPSA139.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 118436034) is 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)N)C1)CC2.
What is the InChIKey of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CLFAMUPHBRSLEU-OWJWWREXSA-N. The full InChI is InChI=1S/C24H35N9O2/c1-15-13-35-10-9-32(15)22-29-18(16-11-27-21(25)28-12-16)17-5-7-33(19(17)30-22)24(4)6-8-31(14-24)20(34)23(2,3)26/h11-12,15H,5-10,13-14,26H2,1-4H3,(H2,25,27,28)/t15-,24-/m0/s1.
What are the key properties of 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 481.61 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118436034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).