(3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol

C24H23N7O2 — CID 59473271

IUPAC(3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CC[C@H](O)C1
InChIInChI=1S/C24H23N7O2/c1-33-22-11-17(4-5-21(22)30-8-6-18(32)13-30)27-23-24-25-7-9-31(24)14-20(28-23)15-2-3-16-12-26-29-19(16)10-15/h2-5,7,9-12,14,18,32H,6,8,13H2,1H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyTVAJOTQMKIVNEK-SFHVURJKSA-N
MW441.50 g/mol
LogP3.60
Rot. Bonds5

About (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol

(3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol (PubChem CID 59473271) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol
PubChem CID59473271
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name(3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CC[C@H](O)C1
InChIInChI=1S/C24H23N7O2/c1-33-22-11-17(4-5-21(22)30-8-6-18(32)13-30)27-23-24-25-7-9-31(24)14-20(28-23)15-2-3-16-12-26-29-19(16)10-15/h2-5,7,9-12,14,18,32H,6,8,13H2,1H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyTVAJOTQMKIVNEK-SFHVURJKSA-N
XLogP3.60
TPSA103.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol (CID 59473271) is (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol is COc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol?
The InChIKey is TVAJOTQMKIVNEK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-33-22-11-17(4-5-21(22)30-8-6-18(32)13-30)27-23-24-25-7-9-31(24)14-20(28-23)15-2-3-16-12-26-29-19(16)10-15/h2-5,7,9-12,14,18,32H,6,8,13H2,1H3,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol?
(3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol has a molecular weight of 441.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]pyrrolidin-3-ol is sourced from PubChem (CID 59473271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).