5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide

C27H26ClF2N7O6 — CID 139405378

IUPAC5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide
SMILESCOc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)nc(F)c3Cl)c3ncn(C)c(=O)c23)c1F
InChIInChI=1S/C27H26ClF2N7O6/c1-12-10-43-5-4-37(12)17-7-16(20(28)24(30)34-17)33-18(38)9-36-8-15(19-26(36)32-11-35(2)27(19)41)13-6-14(25(31)40)22(39)23(42-3)21(13)29/h6-8,11-12,39H,4-5,9-10H2,1-3H3,(H2,31,40)(H,33,34,38)/t12-/m0/s1
InChIKeyNUQJJCXSYDJRKG-LBPRGKRZSA-N
MW618.00 g/mol
LogP2.41
Rot. Bonds7

About 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide

5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide (PubChem CID 139405378) has the molecular formula C27H26ClF2N7O6 and a molecular weight of 618.00 g/mol. Its IUPAC name is 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound Name5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide
PubChem CID139405378
Molecular FormulaC27H26ClF2N7O6
Molecular Weight618.00 g/mol
Exact Mass617.16
IUPAC Name5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide
SMILESCOc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)nc(F)c3Cl)c3ncn(C)c(=O)c23)c1F
InChIInChI=1S/C27H26ClF2N7O6/c1-12-10-43-5-4-37(12)17-7-16(20(28)24(30)34-17)33-18(38)9-36-8-15(19-26(36)32-11-35(2)27(19)41)13-6-14(25(31)40)22(39)23(42-3)21(13)29/h6-8,11-12,39H,4-5,9-10H2,1-3H3,(H2,31,40)(H,33,34,38)/t12-/m0/s1
InChIKeyNUQJJCXSYDJRKG-LBPRGKRZSA-N
XLogP2.41
TPSA166.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.00
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide?
The IUPAC name of 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide (CID 139405378) is 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide is COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)nc(F)c3Cl)c3ncn(C)c(=O)c23)c1F.
What is the InChIKey of 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide?
The InChIKey is NUQJJCXSYDJRKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C27H26ClF2N7O6/c1-12-10-43-5-4-37(12)17-7-16(20(28)24(30)34-17)33-18(38)9-36-8-15(19-26(36)32-11-35(2)27(19)41)13-6-14(25(31)40)22(39)23(42-3)21(13)29/h6-8,11-12,39H,4-5,9-10H2,1-3H3,(H2,31,40)(H,33,34,38)/t12-/m0/s1.
What are the key properties of 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide?
5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide has a molecular weight of 618.00 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 139405378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).