1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine

C26H21BrN4 — CID 57377875

IUPAC1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4c5ccc(Br)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H21BrN4/c27-20-11-12-21-23(15-20)30-31-16-22(17-5-2-1-3-6-17)24(29-25(21)31)18-7-9-19(10-8-18)26(28)13-4-14-26/h1-3,5-12,15-16H,4,13-14,28H2
InChIKeyYJHPQTCSKFETLQ-UHFFFAOYSA-N
MW469.39 g/mol
LogP6.32
Rot. Bonds3

About 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine

1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine (PubChem CID 57377875) has the molecular formula C26H21BrN4 and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
PubChem CID57377875
Molecular FormulaC26H21BrN4
Molecular Weight469.39 g/mol
Exact Mass468.09
IUPAC Name1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4c5ccc(Br)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H21BrN4/c27-20-11-12-21-23(15-20)30-31-16-22(17-5-2-1-3-6-17)24(29-25(21)31)18-7-9-19(10-8-18)26(28)13-4-14-26/h1-3,5-12,15-16H,4,13-14,28H2
InChIKeyYJHPQTCSKFETLQ-UHFFFAOYSA-N
XLogP6.32
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-1H-pyrazolo[3,4-g]quinazolin-8-amine
CID 5328241
N-(3-bromophenyl)-1-methyl-1H-pyrazolo[4,3-g]quinazolin-5-amine
CID 5328280
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo(1,5-a)pyridin-7-amine
CID 10317619
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
N-(3-bromophenyl)-9-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328393
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23586143
N-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-1H-pyrazolo[4,3-g]quinazolin-5-amine
CID 5328282
4-[(1E)-{2-[1-(3-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91050334
4-[4-[(4-Bromophenyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011470
N-(4-bromophenyl)-N'-pyrido[1',2':1,5]pyrazolo[3,4-d]pyrimidin-4-ylurea
CID 11689490
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine (CID 57377875) is 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4c5ccc(Br)cc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
The InChIKey is YJHPQTCSKFETLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4/c27-20-11-12-21-23(15-20)30-31-16-22(17-5-2-1-3-6-17)24(29-25(21)31)18-7-9-19(10-8-18)26(28)13-4-14-26/h1-3,5-12,15-16H,4,13-14,28H2.
What are the key properties of 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine has a molecular weight of 469.39 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 57377875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).