4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C21H25FN6O3 — CID 85468810

IUPAC4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C[C@H](C)O)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H25FN6O3/c1-13(29)11-28-12-17(10-26-28)27-21-24-8-14(9-25-21)4-5-15-6-16(20(30)23-2)7-18(31-3)19(15)22/h6-10,12-13,29H,4-5,11H2,1-3H3,(H,23,30)(H,24,25,27)/t13-/m0/s1
InChIKeyZWDDTYVDKLMKNZ-ZDUSSCGKSA-N
MW428.47 g/mol
LogP2.09
Rot. Bonds9

About 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 85468810) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID85468810
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C[C@H](C)O)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C21H25FN6O3/c1-13(29)11-28-12-17(10-26-28)27-21-24-8-14(9-25-21)4-5-15-6-16(20(30)23-2)7-18(31-3)19(15)22/h6-10,12-13,29H,4-5,11H2,1-3H3,(H,23,30)(H,24,25,27)/t13-/m0/s1
InChIKeyZWDDTYVDKLMKNZ-ZDUSSCGKSA-N
XLogP2.09
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 85468810) is 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(C[C@H](C)O)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is ZWDDTYVDKLMKNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-13(29)11-28-12-17(10-26-28)27-21-24-8-14(9-25-21)4-5-15-6-16(20(30)23-2)7-18(31-3)19(15)22/h6-10,12-13,29H,4-5,11H2,1-3H3,(H,23,30)(H,24,25,27)/t13-/m0/s1.
What are the key properties of 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 428.47 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85468810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).