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

C22H30FN9O2 — CID 118436114

IUPAC(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H](N)CF)C1
InChIInChI=1S/C22H30FN9O2/c1-22(3-5-31(13-22)19(33)16(24)10-23)32-4-2-15-17(14-11-26-20(25)27-12-14)28-21(29-18(15)32)30-6-8-34-9-7-30/h11-12,16H,2-10,13,24H2,1H3,(H2,25,26,27)/t16-,22-/m0/s1
InChIKeyPAJZZYFRFDQXOY-AOMKIAJQSA-N
MW471.54 g/mol
LogP0.00
Rot. Bonds5

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

(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one (PubChem CID 118436114) has the molecular formula C22H30FN9O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one
PubChem CID118436114
Molecular FormulaC22H30FN9O2
Molecular Weight471.54 g/mol
Exact Mass471.25
IUPAC Name(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H](N)CF)C1
InChIInChI=1S/C22H30FN9O2/c1-22(3-5-31(13-22)19(33)16(24)10-23)32-4-2-15-17(14-11-26-20(25)27-12-14)28-21(29-18(15)32)30-6-8-34-9-7-30/h11-12,16H,2-10,13,24H2,1H3,(H2,25,26,27)/t16-,22-/m0/s1
InChIKeyPAJZZYFRFDQXOY-AOMKIAJQSA-N
XLogP0.00
TPSA139.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one (CID 118436114) is (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H](N)CF)C1.
What is the InChIKey of (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one?
The InChIKey is PAJZZYFRFDQXOY-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H30FN9O2/c1-22(3-5-31(13-22)19(33)16(24)10-23)32-4-2-15-17(14-11-26-20(25)27-12-14)28-21(29-18(15)32)30-6-8-34-9-7-30/h11-12,16H,2-10,13,24H2,1H3,(H2,25,26,27)/t16-,22-/m0/s1.
What are the key properties of (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one?
(2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one has a molecular weight of 471.54 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 118436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).