1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea

C22H26N10S2 — CID 15037425

IUPAC1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea
SMILESNc1ccncc1NC(=S)NCCN1CCC(Nc2nc3cccnc3n2Cc2cscn2)C1
InChIInChI=1S/C22H26N10S2/c23-17-3-6-24-10-19(17)30-22(33)26-7-9-31-8-4-15(11-31)28-21-29-18-2-1-5-25-20(18)32(21)12-16-13-34-14-27-16/h1-3,5-6,10,13-15H,4,7-9,11-12H2,(H2,23,24)(H,28,29)(H2,26,30,33)
InChIKeyFUWSHDNJODCHFL-UHFFFAOYSA-N
MW494.65 g/mol
LogP2.39
Rot. Bonds8

About 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea

1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea (PubChem CID 15037425) has the molecular formula C22H26N10S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea
PubChem CID15037425
Molecular FormulaC22H26N10S2
Molecular Weight494.65 g/mol
Exact Mass494.18
IUPAC Name1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea
SMILESNc1ccncc1NC(=S)NCCN1CCC(Nc2nc3cccnc3n2Cc2cscn2)C1
InChIInChI=1S/C22H26N10S2/c23-17-3-6-24-10-19(17)30-22(33)26-7-9-31-8-4-15(11-31)28-21-29-18-2-1-5-25-20(18)32(21)12-16-13-34-14-27-16/h1-3,5-6,10,13-15H,4,7-9,11-12H2,(H2,23,24)(H,28,29)(H2,26,30,33)
InChIKeyFUWSHDNJODCHFL-UHFFFAOYSA-N
XLogP2.39
TPSA121.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea?
The IUPAC name of 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea (CID 15037425) is 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea is Nc1ccncc1NC(=S)NCCN1CCC(Nc2nc3cccnc3n2Cc2cscn2)C1.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea?
The InChIKey is FUWSHDNJODCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10S2/c23-17-3-6-24-10-19(17)30-22(33)26-7-9-31-8-4-15(11-31)28-21-29-18-2-1-5-25-20(18)32(21)12-16-13-34-14-27-16/h1-3,5-6,10,13-15H,4,7-9,11-12H2,(H2,23,24)(H,28,29)(H2,26,30,33).
What are the key properties of 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea?
1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea has a molecular weight of 494.65 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]thiourea is sourced from PubChem (CID 15037425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).