[4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium

C29H35ClF3N6O4+ — CID 168993156

IUPAC[4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium
SMILESCc1cc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN([N+](=O)[C@]5(C)C[C@H]5C(F)(F)F)CC4)cnc32)ccc1[C@H]1CO[C@H](C)CN1
InChIInChI=1S/C29H35ClF3N6O4/c1-17-10-19(4-5-20(17)22-14-43-18(2)13-34-22)38-24(30)11-21-25(38)35-16-36(26(21)40)15-28(41)6-8-37(9-7-28)39(42)27(3)12-23(27)29(31,32)33/h4-5,10-11,16,18,22-23,34,41H,6-9,12-15H2,1-3H3/q+1/t18-,22-,23-,27-/m1/s1
InChIKeyMDIKOFBKSAAQRO-TXAJWUPVSA-N
MW624.08 g/mol
LogP4.06
Rot. Bonds6

About [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium

[4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium (PubChem CID 168993156) has the molecular formula C29H35ClF3N6O4+ and a molecular weight of 624.08 g/mol. Its IUPAC name is [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium.

Molecular Properties

Compound Name[4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium
PubChem CID168993156
Molecular FormulaC29H35ClF3N6O4+
Molecular Weight624.08 g/mol
Exact Mass623.24
IUPAC Name[4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium
SMILESCc1cc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN([N+](=O)[C@]5(C)C[C@H]5C(F)(F)F)CC4)cnc32)ccc1[C@H]1CO[C@H](C)CN1
InChIInChI=1S/C29H35ClF3N6O4/c1-17-10-19(4-5-20(17)22-14-43-18(2)13-34-22)38-24(30)11-21-25(38)35-16-36(26(21)40)15-28(41)6-8-37(9-7-28)39(42)27(3)12-23(27)29(31,32)33/h4-5,10-11,16,18,22-23,34,41H,6-9,12-15H2,1-3H3/q+1/t18-,22-,23-,27-/m1/s1
InChIKeyMDIKOFBKSAAQRO-TXAJWUPVSA-N
XLogP4.06
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.08
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium?
The IUPAC name of [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium (CID 168993156) is [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium.
What is the SMILES notation for [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium?
The canonical SMILES for [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium is Cc1cc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN([N+](=O)[C@]5(C)C[C@H]5C(F)(F)F)CC4)cnc32)ccc1[C@H]1CO[C@H](C)CN1.
What is the InChIKey of [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium?
The InChIKey is MDIKOFBKSAAQRO-TXAJWUPVSA-N. The full InChI is InChI=1S/C29H35ClF3N6O4/c1-17-10-19(4-5-20(17)22-14-43-18(2)13-34-22)38-24(30)11-21-25(38)35-16-36(26(21)40)15-28(41)6-8-37(9-7-28)39(42)27(3)12-23(27)29(31,32)33/h4-5,10-11,16,18,22-23,34,41H,6-9,12-15H2,1-3H3/q+1/t18-,22-,23-,27-/m1/s1.
What are the key properties of [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium?
[4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium has a molecular weight of 624.08 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-chloro-7-[3-methyl-4-[(3S,6R)-6-methylmorpholin-3-yl]phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[(1R,2R)-1-methyl-2-(trifluoromethyl)cyclopropyl]-oxoazanium is sourced from PubChem (CID 168993156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).