1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C29H30F3N11O — CID 171090848

IUPAC1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N11O/c1-40-10-12-41(13-11-40)15-17-2-3-18(14-20(17)29(30,31)32)37-28(44)38-21-6-7-22(42-9-8-34-26(21)42)24-23-25(33)35-16-36-27(23)43(39-24)19-4-5-19/h2-3,6-9,14,16,19H,4-5,10-13,15H2,1H3,(H2,33,35,36)(H2,37,38,44)
InChIKeyKYDCFBSNLAXLQT-UHFFFAOYSA-N
MW605.63 g/mol
LogP4.47
Rot. Bonds6

About 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090848) has the molecular formula C29H30F3N11O and a molecular weight of 605.63 g/mol. Its IUPAC name is 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171090848
Molecular FormulaC29H30F3N11O
Molecular Weight605.63 g/mol
Exact Mass605.26
IUPAC Name1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N11O/c1-40-10-12-41(13-11-40)15-17-2-3-18(14-20(17)29(30,31)32)37-28(44)38-21-6-7-22(42-9-8-34-26(21)42)24-23-25(33)35-16-36-27(23)43(39-24)19-4-5-19/h2-3,6-9,14,16,19H,4-5,10-13,15H2,1H3,(H2,33,35,36)(H2,37,38,44)
InChIKeyKYDCFBSNLAXLQT-UHFFFAOYSA-N
XLogP4.47
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090848) is 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is KYDCFBSNLAXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N11O/c1-40-10-12-41(13-11-40)15-17-2-3-18(14-20(17)29(30,31)32)37-28(44)38-21-6-7-22(42-9-8-34-26(21)42)24-23-25(33)35-16-36-27(23)43(39-24)19-4-5-19/h2-3,6-9,14,16,19H,4-5,10-13,15H2,1H3,(H2,33,35,36)(H2,37,38,44).
What are the key properties of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 605.63 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).