N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine

C30H30ClF3N10O2 — CID 159453195

IUPACN-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(CC4CN(Cc5ccccc5)CCO4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C30H30ClF3N10O2/c1-20(14-44-19-37-40-41-44)46-27-11-22(7-8-25(27)31)23-12-35-29(36-13-23)38-26-18-43(39-28(26)30(32,33)34)17-24-16-42(9-10-45-24)15-21-5-3-2-4-6-21/h2-8,11-13,18-20,24H,9-10,14-17H2,1H3,(H,35,36,38)/t20-,24?/m0/s1
InChIKeyLTQHWDZZBGSGCX-QHELBMECSA-N
MW655.09 g/mol
LogP5.11
Rot. Bonds11

About N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine

N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine (PubChem CID 159453195) has the molecular formula C30H30ClF3N10O2 and a molecular weight of 655.09 g/mol. Its IUPAC name is N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine
PubChem CID159453195
Molecular FormulaC30H30ClF3N10O2
Molecular Weight655.09 g/mol
Exact Mass654.22
IUPAC NameN-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(CC4CN(Cc5ccccc5)CCO4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C30H30ClF3N10O2/c1-20(14-44-19-37-40-41-44)46-27-11-22(7-8-25(27)31)23-12-35-29(36-13-23)38-26-18-43(39-28(26)30(32,33)34)17-24-16-42(9-10-45-24)15-21-5-3-2-4-6-21/h2-8,11-13,18-20,24H,9-10,14-17H2,1H3,(H,35,36,38)/t20-,24?/m0/s1
InChIKeyLTQHWDZZBGSGCX-QHELBMECSA-N
XLogP5.11
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.09
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-Chloro-6-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101589
4-Chloro-6-[1-(difluoromethyl)-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101792
1-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol
CID 166101829
(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137215031
US11530210, Example 279
CID 155399971
US20240239774, Example 98
CID 166101409
US20240239774, Example 91
CID 166101455
US20240239774, Example 135
CID 166101475
US20240239774, Example 124
CID 166101495
US20240239774, Example 145
CID 166101634
US20240239774, Example 81
CID 166101700
US20240239774, Example 87
CID 166101832

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine?
The IUPAC name of N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine (CID 159453195) is N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(CC4CN(Cc5ccccc5)CCO4)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine?
The InChIKey is LTQHWDZZBGSGCX-QHELBMECSA-N. The full InChI is InChI=1S/C30H30ClF3N10O2/c1-20(14-44-19-37-40-41-44)46-27-11-22(7-8-25(27)31)23-12-35-29(36-13-23)38-26-18-43(39-28(26)30(32,33)34)17-24-16-42(9-10-45-24)15-21-5-3-2-4-6-21/h2-8,11-13,18-20,24H,9-10,14-17H2,1H3,(H,35,36,38)/t20-,24?/m0/s1.
What are the key properties of N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine?
N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine has a molecular weight of 655.09 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-benzylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-amine is sourced from PubChem (CID 159453195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).