(4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one

C21H21ClFN5O2 — CID 118574286

IUPAC(4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESCCOc1c([C@@H](C)Nc2ncnc3cccnc23)cc(Cl)c(F)c1[C@H]1CNC(=O)C1
InChIInChI=1S/C21H21ClFN5O2/c1-3-30-20-13(8-14(22)18(23)17(20)12-7-16(29)25-9-12)11(2)28-21-19-15(26-10-27-21)5-4-6-24-19/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,25,29)(H,26,27,28)/t11-,12-/m1/s1
InChIKeyOHUNNVMYBJGIPE-VXGBXAGGSA-N
MW429.88 g/mol
LogP3.99
Rot. Bonds6

About (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one

(4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one (PubChem CID 118574286) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
PubChem CID118574286
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name(4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESCCOc1c([C@@H](C)Nc2ncnc3cccnc23)cc(Cl)c(F)c1[C@H]1CNC(=O)C1
InChIInChI=1S/C21H21ClFN5O2/c1-3-30-20-13(8-14(22)18(23)17(20)12-7-16(29)25-9-12)11(2)28-21-19-15(26-10-27-21)5-4-6-24-19/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,25,29)(H,26,27,28)/t11-,12-/m1/s1
InChIKeyOHUNNVMYBJGIPE-VXGBXAGGSA-N
XLogP3.99
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one (CID 118574286) is (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one is CCOc1c([C@@H](C)Nc2ncnc3cccnc23)cc(Cl)c(F)c1[C@H]1CNC(=O)C1.
What is the InChIKey of (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is OHUNNVMYBJGIPE-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-3-30-20-13(8-14(22)18(23)17(20)12-7-16(29)25-9-12)11(2)28-21-19-15(26-10-27-21)5-4-6-24-19/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,25,29)(H,26,27,28)/t11-,12-/m1/s1.
What are the key properties of (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
(4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 429.88 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-chloro-2-ethoxy-6-fluoro-3-[(1R)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118574286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).