(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol

C20H23N5O3 — CID 90398251

IUPAC(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCO[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H]1O
InChIInChI=1S/C20H23N5O3/c1-20(5-6-20)28-12-3-4-14-13(7-12)19(24-23-14)15-8-18(22-11-21-15)25-9-16(26)17(10-25)27-2/h3-4,7-8,11,16-17,26H,5-6,9-10H2,1-2H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyFMZPXSWMGHZCBZ-IRXDYDNUSA-N
MW381.44 g/mol
LogP2.15
Rot. Bonds5

About (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol

(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 90398251) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID90398251
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCO[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H]1O
InChIInChI=1S/C20H23N5O3/c1-20(5-6-20)28-12-3-4-14-13(7-12)19(24-23-14)15-8-18(22-11-21-15)25-9-16(26)17(10-25)27-2/h3-4,7-8,11,16-17,26H,5-6,9-10H2,1-2H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyFMZPXSWMGHZCBZ-IRXDYDNUSA-N
XLogP2.15
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 90398251) is (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol is CO[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is FMZPXSWMGHZCBZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(5-6-20)28-12-3-4-14-13(7-12)19(24-23-14)15-8-18(22-11-21-15)25-9-16(26)17(10-25)27-2/h3-4,7-8,11,16-17,26H,5-6,9-10H2,1-2H3,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 381.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 90398251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).