1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea

About 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea

1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea (PubChem CID 91523844) has the molecular formula C27H26ClN7O2S and a molecular weight of 548.07 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name	1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea
PubChem CID	91523844
Molecular Formula	C27H26ClN7O2S
Molecular Weight	548.07 g/mol
Exact Mass	547.16
IUPAC Name	1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea
SMILES	CCNC(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c3s2)C1
InChI	InChI=1S/C27H26ClN7O2S/c1-2-30-27(36)35-20-10-18(31-14-20)5-7-21-12-23-25(38-21)26(33-16-32-23)34-19-6-8-24(22(28)11-19)37-15-17-4-3-9-29-13-17/h3-4,6,8-9,11-13,16,18,20,31H,2,10,14-15H2,1H3,(H2,30,35,36)(H,32,33,34)/t18-,20-/m1/s1
InChIKey	OUPYOZCRTYSQNS-UYAOXDASSA-N
XLogP	4.46
TPSA	113.09 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea?

The IUPAC name of 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea (CID 91523844) is 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea.

What is the SMILES notation for 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea?

The canonical SMILES for 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea is CCNC(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c3s2)C1.

What is the InChIKey of 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea?

The InChIKey is OUPYOZCRTYSQNS-UYAOXDASSA-N. The full InChI is InChI=1S/C27H26ClN7O2S/c1-2-30-27(36)35-20-10-18(31-14-20)5-7-21-12-23-25(38-21)26(33-16-32-23)34-19-6-8-24(22(28)11-19)37-15-17-4-3-9-29-13-17/h3-4,6,8-9,11-13,16,18,20,31H,2,10,14-15H2,1H3,(H2,30,35,36)(H,32,33,34)/t18-,20-/m1/s1.

What are the key properties of 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea?

1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea has a molecular weight of 548.07 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea is sourced from PubChem (CID 91523844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).