(5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C33H41ClF2N14O2 — CID 162740598

About (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

(5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 162740598) has the molecular formula C33H41ClF2N14O2 and a molecular weight of 739.24 g/mol. Its IUPAC name is (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 162740598
• Molecular Formula: C33H41ClF2N14O2
• Molecular Weight: 739.24 g/mol
• Exact Mass: 738.32
• IUPAC Name: (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1c(C)cnc(CN2C[C@@H](CCN3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C33H41ClF2N14O2/c1-18-14-39-22(19(2)25(18)51-3)17-50-16-20(23-26(34)42-31(38)45-29(23)50)4-5-47-6-8-48(9-7-47)32-43-28(21-15-40-30(37)41-24(21)27(35)36)44-33(46-32)49-10-12-52-13-11-49/h14-15,20,27H,4-13,16-17H2,1-3H3,(H2,37,40,41)(H2,38,42,45)/t20-/m1/s1
• InChIKey: MYVIRALIAAZXDI-HXUWFJFHSA-N
• XLogP: 3.05
• TPSA: 186.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.24
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 162740598) is (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(CN2C[C@@H](CCN3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is MYVIRALIAAZXDI-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H41ClF2N14O2/c1-18-14-39-22(19(2)25(18)51-3)17-50-16-20(23-26(34)42-31(38)45-29(23)50)4-5-47-6-8-48(9-7-47)32-43-28(21-15-40-30(37)41-24(21)27(35)36)44-33(46-32)49-10-12-52-13-11-49/h14-15,20,27H,4-13,16-17H2,1-3H3,(H2,37,40,41)(H2,38,42,45)/t20-/m1/s1.

What are the key properties of (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

(5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 739.24 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 162740598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).