[2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol

C26H27ClN4O2 — CID 140914447

IUPAC[2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H27ClN4O2/c1-33-25-11-19(17-32)22(13-23(25)27)24-16-31-10-8-21(12-26(31)29-24)30-9-7-20(15-30)28-14-18-5-3-2-4-6-18/h2-6,8,10-13,16,20,28,32H,7,9,14-15,17H2,1H3/t20-/m0/s1
InChIKeyGUNBBMJNMJTMEU-FQEVSTJZSA-N
MW462.98 g/mol
LogP4.52
Rot. Bonds7

About [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol

[2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol (PubChem CID 140914447) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol
PubChem CID140914447
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name[2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H27ClN4O2/c1-33-25-11-19(17-32)22(13-23(25)27)24-16-31-10-8-21(12-26(31)29-24)30-9-7-20(15-30)28-14-18-5-3-2-4-6-18/h2-6,8,10-13,16,20,28,32H,7,9,14-15,17H2,1H3/t20-/m0/s1
InChIKeyGUNBBMJNMJTMEU-FQEVSTJZSA-N
XLogP4.52
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol?
The IUPAC name of [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol (CID 140914447) is [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol.
What is the SMILES notation for [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol?
The canonical SMILES for [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl.
What is the InChIKey of [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol?
The InChIKey is GUNBBMJNMJTMEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-33-25-11-19(17-32)22(13-23(25)27)24-16-31-10-8-21(12-26(31)29-24)30-9-7-20(15-30)28-14-18-5-3-2-4-6-18/h2-6,8,10-13,16,20,28,32H,7,9,14-15,17H2,1H3/t20-/m0/s1.
What are the key properties of [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol?
[2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol has a molecular weight of 462.98 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[(3S)-3-(benzylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-4-chloro-5-methoxyphenyl]methanol is sourced from PubChem (CID 140914447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).