(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C26H28F3N9O3S — CID 90286746

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCSCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C26H28F3N9O3S/c1-15(37-13-32-21-20(37)23(40)35(3)25(41)34(21)2)22(39)38(14-42-4)19-9-5-7-17(33-19)16-11-30-24(31-12-16)36-10-6-8-18(36)26(27,28)29/h5,7,9,11-13,15,18H,6,8,10,14H2,1-4H3/t15-,18-/m0/s1
InChIKeyCLJKGKGPOMCCOW-YJBOKZPZSA-N
MW603.63 g/mol
LogP2.73
Rot. Bonds7

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 90286746) has the molecular formula C26H28F3N9O3S and a molecular weight of 603.63 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID90286746
Molecular FormulaC26H28F3N9O3S
Molecular Weight603.63 g/mol
Exact Mass603.20
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCSCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C26H28F3N9O3S/c1-15(37-13-32-21-20(37)23(40)35(3)25(41)34(21)2)22(39)38(14-42-4)19-9-5-7-17(33-19)16-11-30-24(31-12-16)36-10-6-8-18(36)26(27,28)29/h5,7,9,11-13,15,18H,6,8,10,14H2,1-4H3/t15-,18-/m0/s1
InChIKeyCLJKGKGPOMCCOW-YJBOKZPZSA-N
XLogP2.73
TPSA124.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 90286746) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is CSCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is CLJKGKGPOMCCOW-YJBOKZPZSA-N. The full InChI is InChI=1S/C26H28F3N9O3S/c1-15(37-13-32-21-20(37)23(40)35(3)25(41)34(21)2)22(39)38(14-42-4)19-9-5-7-17(33-19)16-11-30-24(31-12-16)36-10-6-8-18(36)26(27,28)29/h5,7,9,11-13,15,18H,6,8,10,14H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 603.63 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 90286746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).