1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C38H49F2N10O3+ — CID 153403532

About 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 153403532) has the molecular formula C38H49F2N10O3+ and a molecular weight of 731.87 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 153403532
• Molecular Formula: C38H49F2N10O3+
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.40
• IUPAC Name: 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc[n+](C3C[C@@H](NC4=C5C(C6CC6(F)F)=CNC5N=CN4)CN(C(=O)C=C)[C@H]3C)c3[nH]cc([C@H]4C[C@@H]4COC)c23)CC[C@@H]1C
• InChI: InChI=1S/C38H48F2N10O3/c1-6-30(51)48-15-23(9-8-20(48)3)46-36-33-26(25-10-22(25)17-53-5)13-42-37(33)50(19-45-36)29-11-24(16-49(21(29)4)31(52)7-2)47-35-32-27(28-12-38(28,39)40)14-41-34(32)43-18-44-35/h6-7,13-14,18-25,28-29,34,41,47H,1-2,8-12,15-17H2,3-5H3,(H2,42,43,44,46)/p+1/t20-,21-,22+,23+,24+,25-,28?,29?,34?/m0/s1
• InChIKey: NPIHCZORGNFDDM-GKIPCIDCSA-O
• XLogP: 3.20
• TPSA: 142.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 153403532) is 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc[n+](C3C[C@@H](NC4=C5C(C6CC6(F)F)=CNC5N=CN4)CN(C(=O)C=C)[C@H]3C)c3[nH]cc([C@H]4C[C@@H]4COC)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is NPIHCZORGNFDDM-GKIPCIDCSA-O. The full InChI is InChI=1S/C38H48F2N10O3/c1-6-30(51)48-15-23(9-8-20(48)3)46-36-33-26(25-10-22(25)17-53-5)13-42-37(33)50(19-45-36)29-11-24(16-49(21(29)4)31(52)7-2)47-35-32-27(28-12-38(28,39)40)14-41-34(32)43-18-44-35/h6-7,13-14,18-25,28-29,34,41,47H,1-2,8-12,15-17H2,3-5H3,(H2,42,43,44,46)/p+1/t20-,21-,22+,23+,24+,25-,28?,29?,34?/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 731.87 g/mol, XLogP of 3.20, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methyl-1-prop-2-enoylpiperidin-3-yl]-5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153403532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).