1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C35H41F3N12O3 — CID 46210389

IUPAC1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCc4cn(CCN5CCN(c6ccc(C(F)(F)F)cn6)CC5)nn4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C35H41F3N12O3/c1-34(2,3)45-33(51)44-31-28(22-14-26(52-4)17-27(15-22)53-5)16-23-18-40-32(43-30(23)42-31)41-20-25-21-50(47-46-25)13-10-48-8-11-49(12-9-48)29-7-6-24(19-39-29)35(36,37)38/h6-7,14-19,21H,8-13,20H2,1-5H3,(H3,40,41,42,43,44,45,51)
InChIKeyFSDZFXFFTYRIEY-UHFFFAOYSA-N
MW734.79 g/mol
LogP5.07
Rot. Bonds11

About 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 46210389) has the molecular formula C35H41F3N12O3 and a molecular weight of 734.79 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID46210389
Molecular FormulaC35H41F3N12O3
Molecular Weight734.79 g/mol
Exact Mass734.34
IUPAC Name1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCc4cn(CCN5CCN(c6ccc(C(F)(F)F)cn6)CC5)nn4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C35H41F3N12O3/c1-34(2,3)45-33(51)44-31-28(22-14-26(52-4)17-27(15-22)53-5)16-23-18-40-32(43-30(23)42-31)41-20-25-21-50(47-46-25)13-10-48-8-11-49(12-9-48)29-7-6-24(19-39-29)35(36,37)38/h6-7,14-19,21H,8-13,20H2,1-5H3,(H3,40,41,42,43,44,45,51)
InChIKeyFSDZFXFFTYRIEY-UHFFFAOYSA-N
XLogP5.07
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.79
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 46210389) is 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCc4cn(CCN5CCN(c6ccc(C(F)(F)F)cn6)CC5)nn4)nc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is FSDZFXFFTYRIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N12O3/c1-34(2,3)45-33(51)44-31-28(22-14-26(52-4)17-27(15-22)53-5)16-23-18-40-32(43-30(23)42-31)41-20-25-21-50(47-46-25)13-10-48-8-11-49(12-9-48)29-7-6-24(19-39-29)35(36,37)38/h6-7,14-19,21H,8-13,20H2,1-5H3,(H3,40,41,42,43,44,45,51).
What are the key properties of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 734.79 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 46210389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).