5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride

C26H26ClF2N7 — CID 175745504

IUPAC5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride
SMILESC=C(C)c1cc(C)nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc12.Cl
InChIInChI=1S/C26H25F2N7.ClH/c1-15(2)19-10-16(3)32-25-20(19)11-17(12-21(25)27)24-22(28)14-31-26(34-24)33-23-5-4-18(13-30-23)35-8-6-29-7-9-35;/h4-5,10-14,29H,1,6-9H2,2-3H3,(H,30,31,33,34);1H
InChIKeyQNMVDFXDDSVAER-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.28
Rot. Bonds5

About 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride

5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride (PubChem CID 175745504) has the molecular formula C26H26ClF2N7 and a molecular weight of 509.99 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride
PubChem CID175745504
Molecular FormulaC26H26ClF2N7
Molecular Weight509.99 g/mol
Exact Mass509.19
IUPAC Name5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride
SMILESC=C(C)c1cc(C)nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc12.Cl
InChIInChI=1S/C26H25F2N7.ClH/c1-15(2)19-10-16(3)32-25-20(19)11-17(12-21(25)27)24-22(28)14-31-26(34-24)33-23-5-4-18(13-30-23)35-8-6-29-7-9-35;/h4-5,10-14,29H,1,6-9H2,2-3H3,(H,30,31,33,34);1H
InChIKeyQNMVDFXDDSVAER-UHFFFAOYSA-N
XLogP5.28
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-quinolin-3-ylpyrimidin-2-amine
CID 172786362
5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166121076
7-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylquinoxalin-2-amine
CID 166635385
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one
CID 166121027
tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122544577
1-[3-cyclopropyl-8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]imidazo[1,5-a]pyridin-1-yl]ethanone
CID 137497390
6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one
CID 166121128
4-(2-ethyl-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 159346417
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133
4-[6-[[5-fluoro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 163381356
5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166120580

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride (CID 175745504) is 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride is C=C(C)c1cc(C)nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc12.Cl.
What is the InChIKey of 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride?
The InChIKey is QNMVDFXDDSVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7.ClH/c1-15(2)19-10-16(3)32-25-20(19)11-17(12-21(25)27)24-22(28)14-31-26(34-24)33-23-5-4-18(13-30-23)35-8-6-29-7-9-35;/h4-5,10-14,29H,1,6-9H2,2-3H3,(H,30,31,33,34);1H.
What are the key properties of 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride?
5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride has a molecular weight of 509.99 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 175745504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).