1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea

C38H39N9O — CID 67161395

IUPAC1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESCN(C)C1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6ccccc6)c5)nc5ccccn45)n3)c2)CC1
InChIInChI=1S/C38H39N9O/c1-45(2)32-18-22-46(23-19-32)26-27-10-8-14-30(24-27)40-37-39-20-17-33(43-37)36-35(44-34-16-6-7-21-47(34)36)28-11-9-15-31(25-28)42-38(48)41-29-12-4-3-5-13-29/h3-17,20-21,24-25,32H,18-19,22-23,26H2,1-2H3,(H,39,40,43)(H2,41,42,48)
InChIKeyBBLWEARCNJTWAG-UHFFFAOYSA-N
MW637.79 g/mol
LogP7.37
Rot. Bonds9

About 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea

1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea (PubChem CID 67161395) has the molecular formula C38H39N9O and a molecular weight of 637.79 g/mol. Its IUPAC name is 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea
PubChem CID67161395
Molecular FormulaC38H39N9O
Molecular Weight637.79 g/mol
Exact Mass637.33
IUPAC Name1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESCN(C)C1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6ccccc6)c5)nc5ccccn45)n3)c2)CC1
InChIInChI=1S/C38H39N9O/c1-45(2)32-18-22-46(23-19-32)26-27-10-8-14-30(24-27)40-37-39-20-17-33(43-37)36-35(44-34-16-6-7-21-47(34)36)28-11-9-15-31(25-28)42-38(48)41-29-12-4-3-5-13-29/h3-17,20-21,24-25,32H,18-19,22-23,26H2,1-2H3,(H,39,40,43)(H2,41,42,48)
InChIKeyBBLWEARCNJTWAG-UHFFFAOYSA-N
XLogP7.37
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea (CID 67161395) is 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea is CN(C)C1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Nc6ccccc6)c5)nc5ccccn45)n3)c2)CC1.
What is the InChIKey of 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
The InChIKey is BBLWEARCNJTWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N9O/c1-45(2)32-18-22-46(23-19-32)26-27-10-8-14-30(24-27)40-37-39-20-17-33(43-37)36-35(44-34-16-6-7-21-47(34)36)28-11-9-15-31(25-28)42-38(48)41-29-12-4-3-5-13-29/h3-17,20-21,24-25,32H,18-19,22-23,26H2,1-2H3,(H,39,40,43)(H2,41,42,48).
What are the key properties of 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea has a molecular weight of 637.79 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 67161395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).