N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

C29H32FN5O2S — CID 58377175

IUPACN-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)s1
InChIInChI=1S/C29H32FN5O2S/c1-3-7-26-34-27(20-8-6-9-22(18-20)36-2)28(38-26)24-12-13-31-29(33-24)32-21-10-11-25(23(30)19-21)37-17-16-35-14-4-5-15-35/h6,8-13,18-19H,3-5,7,14-17H2,1-2H3,(H,31,32,33)
InChIKeyWUYYPSQOIGZXGF-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.59
Rot. Bonds11

About N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377175) has the molecular formula C29H32FN5O2S and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58377175
Molecular FormulaC29H32FN5O2S
Molecular Weight533.67 g/mol
Exact Mass533.23
IUPAC NameN-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)s1
InChIInChI=1S/C29H32FN5O2S/c1-3-7-26-34-27(20-8-6-9-22(18-20)36-2)28(38-26)24-12-13-31-29(33-24)32-21-10-11-25(23(30)19-21)37-17-16-35-14-4-5-15-35/h6,8-13,18-19H,3-5,7,14-17H2,1-2H3,(H,31,32,33)
InChIKeyWUYYPSQOIGZXGF-UHFFFAOYSA-N
XLogP6.59
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Mbx-2982
CID 25025505
N-(4-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9968856
(16E)-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739840
CID 16739902
CID 16739902
(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739905
(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739921
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-26-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16750291
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
CID 16750306
1-(3-Methoxyphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
CID 24824694
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 53350234
4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 118733468
N-[(3-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522328

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377175) is N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cccc(OC)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)s1.
What is the InChIKey of N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is WUYYPSQOIGZXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2S/c1-3-7-26-34-27(20-8-6-9-22(18-20)36-2)28(38-26)24-12-13-31-29(33-24)32-21-10-11-25(23(30)19-21)37-17-16-35-14-4-5-15-35/h6,8-13,18-19H,3-5,7,14-17H2,1-2H3,(H,31,32,33).
What are the key properties of N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 533.67 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[4-(3-methoxyphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).